N"-[(E)-1-[2-(4-cyclohexylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]methanetriamine

C19H27N5S — CID 122498759

IUPACN"-[(E)-1-[2-(4-cyclohexylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]methanetriamine
SMILESC/C(=N\NC(N)N)c1sc(-c2ccc(C3CCCCC3)cc2)nc1C
InChIInChI=1S/C19H27N5S/c1-12-17(13(2)23-24-19(20)21)25-18(22-12)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h8-11,14,19,24H,3-7,20-21H2,1-2H3/b23-13+
InChIKeyGPMIZDMROVDIIT-YDZHTSKRSA-N
MW357.53 g/mol
LogP3.68
Rot. Bonds5

About N"-[(E)-1-[2-(4-cyclohexylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]methanetriamine

N"-[(E)-1-[2-(4-cyclohexylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]methanetriamine (PubChem CID 122498759) has the molecular formula C19H27N5S and a molecular weight of 357.53 g/mol. Its IUPAC name is N"-[(E)-1-[2-(4-cyclohexylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]methanetriamine.

Molecular Properties

Compound NameN"-[(E)-1-[2-(4-cyclohexylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]methanetriamine
PubChem CID122498759
Molecular FormulaC19H27N5S
Molecular Weight357.53 g/mol
Exact Mass357.20
IUPAC NameN"-[(E)-1-[2-(4-cyclohexylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]methanetriamine
SMILESC/C(=N\NC(N)N)c1sc(-c2ccc(C3CCCCC3)cc2)nc1C
InChIInChI=1S/C19H27N5S/c1-12-17(13(2)23-24-19(20)21)25-18(22-12)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h8-11,14,19,24H,3-7,20-21H2,1-2H3/b23-13+
InChIKeyGPMIZDMROVDIIT-YDZHTSKRSA-N
XLogP3.68
TPSA89.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.53
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino] N-cyclohexylcarbamate
CID 3776917
[(E)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethylideneamino]thiourea
CID 14612310
N-[(E)-1-(4-cyclohexylphenyl)ethylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine
CID 126057800
methyl N-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]carbamate
CID 135673312
N-cyclododecyl-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 108788187
1-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 135846398
[2-(4-cyclohexylphenyl)-2-oxoethyl] 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
CID 55818201
[(3R)-3-(4-fluorophenyl)piperidin-1-yl]-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanone
CID 141089609
[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-(2-methylpiperidin-1-yl)methanone
CID 24537550
1-tert-butyl-3-[(E)-1-[2-(4-hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]thiourea
CID 135846497
N-[1-(4-cyclohexylphenyl)ethylideneamino]-4,6-dimethylpyrimidin-2-amine
CID 4318963
1-cyclohexyl-4-(4-cyclohexylphenyl)benzene;hydrogen peroxide
CID 175051125

Frequently Asked Questions

What is the IUPAC name of N"-[(E)-1-[2-(4-cyclohexylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]methanetriamine?
The IUPAC name of N"-[(E)-1-[2-(4-cyclohexylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]methanetriamine (CID 122498759) is N"-[(E)-1-[2-(4-cyclohexylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]methanetriamine.
What is the SMILES notation for N"-[(E)-1-[2-(4-cyclohexylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]methanetriamine?
The canonical SMILES for N"-[(E)-1-[2-(4-cyclohexylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]methanetriamine is C/C(=N\NC(N)N)c1sc(-c2ccc(C3CCCCC3)cc2)nc1C.
What is the InChIKey of N"-[(E)-1-[2-(4-cyclohexylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]methanetriamine?
The InChIKey is GPMIZDMROVDIIT-YDZHTSKRSA-N. The full InChI is InChI=1S/C19H27N5S/c1-12-17(13(2)23-24-19(20)21)25-18(22-12)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h8-11,14,19,24H,3-7,20-21H2,1-2H3/b23-13+.
What are the key properties of N"-[(E)-1-[2-(4-cyclohexylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]methanetriamine?
N"-[(E)-1-[2-(4-cyclohexylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]methanetriamine has a molecular weight of 357.53 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N"-[(E)-1-[2-(4-cyclohexylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]methanetriamine is sourced from PubChem (CID 122498759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).