bis(6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine);2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;bis(1-(2-methylcyclohexyl)-3-phenylurea)

C76H122Cl2N16O8S2 — CID 173368765

IUPACbis(6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine);2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;bis(1-(2-methylcyclohexyl)-3-phenylurea)
SMILESCC1CCCCC1NC(=O)Nc1ccccc1.CC1CCCCC1NC(=O)Nc1ccccc1.CCC/C(=N/OCC)C1=C(O)CC(CC(C)SCC)CC1=O.CCC/C(=N\OCC)C1=C(O)CC(CC(C)SCC)CC1=O.CCNc1nc(Cl)nc(NCC)n1.CCNc1nc(Cl)nc(NCC)n1
InChIInChI=1S/2C17H29NO3S.2C14H20N2O.2C7H12ClN5/c2*1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3;2*1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12;2*1-3-9-6-11-5(8)12-7(13-6)10-4-2/h2*12-13,19H,5-11H2,1-4H3;2*2-4,8-9,11,13H,5-7,10H2,1H3,(H2,15,16,17);2*3-4H2,1-2H3,(H2,9,10,11,12,13)/b18-14+;18-14-;;;;
InChIKeyODQSMUOYZHCAIS-OHQFRZERSA-N
MW1522.96 g/mol
LogP18.55
Rot. Bonds30

About bis(6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine);2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;bis(1-(2-methylcyclohexyl)-3-phenylurea)

bis(6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine);2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;bis(1-(2-methylcyclohexyl)-3-phenylurea) (PubChem CID 173368765) has the molecular formula C76H122Cl2N16O8S2 and a molecular weight of 1522.96 g/mol. Its IUPAC name is bis(6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine);2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;bis(1-(2-methylcyclohexyl)-3-phenylurea).

Molecular Properties

Compound Namebis(6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine);2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;bis(1-(2-methylcyclohexyl)-3-phenylurea)
PubChem CID173368765
Molecular FormulaC76H122Cl2N16O8S2
Molecular Weight1522.96 g/mol
Exact Mass1520.85
IUPAC Namebis(6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine);2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;bis(1-(2-methylcyclohexyl)-3-phenylurea)
SMILESCC1CCCCC1NC(=O)Nc1ccccc1.CC1CCCCC1NC(=O)Nc1ccccc1.CCC/C(=N/OCC)C1=C(O)CC(CC(C)SCC)CC1=O.CCC/C(=N\OCC)C1=C(O)CC(CC(C)SCC)CC1=O.CCNc1nc(Cl)nc(NCC)n1.CCNc1nc(Cl)nc(NCC)n1
InChIInChI=1S/2C17H29NO3S.2C14H20N2O.2C7H12ClN5/c2*1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3;2*1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12;2*1-3-9-6-11-5(8)12-7(13-6)10-4-2/h2*12-13,19H,5-11H2,1-4H3;2*2-4,8-9,11,13H,5-7,10H2,1H3,(H2,15,16,17);2*3-4H2,1-2H3,(H2,9,10,11,12,13)/b18-14+;18-14-;;;;
InChIKeyODQSMUOYZHCAIS-OHQFRZERSA-N
XLogP18.55
TPSA325.50 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds30
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001522.96
LogP ≤ 518.55
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis(6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine);2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;bis(1-(2-methylcyclohexyl)-3-phenylurea) with MolForge

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Related Compounds

2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;methyl 3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylate
CID 136962788
5-[(2R)-2-ethylsulfanylpropyl]-3-hydroxy-2-(N-prop-2-enyl-C-propylcarbonimidoyl)cyclohex-2-en-1-one
CID 136836638
(5R)-2-[(Z)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-[(2S)-2-ethylsulfanylpropyl]-3-hydroxycyclohex-2-en-1-one
CID 136783603
1-(4-chlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]urea
CID 40784836
2-[(E)-C-butyl-N-ethoxycarbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135759040
2-methylpropyl N-[3-[(2-methylcyclohexyl)carbamoylamino]phenyl]carbamate
CID 60586572
2,5-dimethyl-4-[2-methylsulfonyl-4-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one;2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;methyl 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoate
CID 173094165
3-[4-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-oxocyclohex-3-en-1-yl]-1H-quinolin-2-one
CID 135976876
4-[(2-methylcyclohexyl)carbamoylamino]benzoic acid
CID 61191186
2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-[(E)-N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 137143797
(5S)-2-butanoyl-5-[(2R)-2-ethylsulfanylpropyl]-3-piperidin-1-ylcyclohex-2-en-1-one
CID 1381350
2-[(1S)-1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethyl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 25337628

Frequently Asked Questions

What is the IUPAC name of bis(6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine);2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;bis(1-(2-methylcyclohexyl)-3-phenylurea)?
The IUPAC name of bis(6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine);2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;bis(1-(2-methylcyclohexyl)-3-phenylurea) (CID 173368765) is bis(6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine);2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;bis(1-(2-methylcyclohexyl)-3-phenylurea).
What is the SMILES notation for bis(6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine);2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;bis(1-(2-methylcyclohexyl)-3-phenylurea)?
The canonical SMILES for bis(6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine);2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;bis(1-(2-methylcyclohexyl)-3-phenylurea) is CC1CCCCC1NC(=O)Nc1ccccc1.CC1CCCCC1NC(=O)Nc1ccccc1.CCC/C(=N/OCC)C1=C(O)CC(CC(C)SCC)CC1=O.CCC/C(=N\OCC)C1=C(O)CC(CC(C)SCC)CC1=O.CCNc1nc(Cl)nc(NCC)n1.CCNc1nc(Cl)nc(NCC)n1.
What is the InChIKey of bis(6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine);2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;bis(1-(2-methylcyclohexyl)-3-phenylurea)?
The InChIKey is ODQSMUOYZHCAIS-OHQFRZERSA-N. The full InChI is InChI=1S/2C17H29NO3S.2C14H20N2O.2C7H12ClN5/c2*1-5-8-14(18-21-6-2)17-15(19)10-13(11-16(17)20)9-12(4)22-7-3;2*1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12;2*1-3-9-6-11-5(8)12-7(13-6)10-4-2/h2*12-13,19H,5-11H2,1-4H3;2*2-4,8-9,11,13H,5-7,10H2,1H3,(H2,15,16,17);2*3-4H2,1-2H3,(H2,9,10,11,12,13)/b18-14+;18-14-;;;;.
What are the key properties of bis(6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine);2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;bis(1-(2-methylcyclohexyl)-3-phenylurea)?
bis(6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine);2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;bis(1-(2-methylcyclohexyl)-3-phenylurea) has a molecular weight of 1522.96 g/mol, XLogP of 18.55, 30 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine);2-[(Z)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-5-(2-ethylsulfanylpropyl)-3-hydroxycyclohex-2-en-1-one;bis(1-(2-methylcyclohexyl)-3-phenylurea) is sourced from PubChem (CID 173368765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).