N-cyclohexyl-2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide

C25H29N3O3S — CID 4939107

IUPACN-cyclohexyl-2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide
SMILESCOc1ccccc1C=CC(=O)NC(=S)Nc1ccccc1C(=O)N(C)C1CCCCC1
InChIInChI=1S/C25H29N3O3S/c1-28(19-11-4-3-5-12-19)24(30)20-13-7-8-14-21(20)26-25(32)27-23(29)17-16-18-10-6-9-15-22(18)31-2/h6-10,13-17,19H,3-5,11-12H2,1-2H3,(H2,26,27,29,32)
InChIKeyYCQVQIZIIARPPP-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.63
Rot. Bonds6

About N-cyclohexyl-2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide

N-cyclohexyl-2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide (PubChem CID 4939107) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is N-cyclohexyl-2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide
PubChem CID4939107
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC NameN-cyclohexyl-2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide
SMILESCOc1ccccc1C=CC(=O)NC(=S)Nc1ccccc1C(=O)N(C)C1CCCCC1
InChIInChI=1S/C25H29N3O3S/c1-28(19-11-4-3-5-12-19)24(30)20-13-7-8-14-21(20)26-25(32)27-23(29)17-16-18-10-6-9-15-22(18)31-2/h6-10,13-17,19H,3-5,11-12H2,1-2H3,(H2,26,27,29,32)
InChIKeyYCQVQIZIIARPPP-UHFFFAOYSA-N
XLogP4.63
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioylamino]-N-methylbenzamide
CID 6234541
N-cyclohexyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide
CID 4939099
2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-propan-2-ylbenzamide
CID 4945609
N-cyclohexyl-2-[(2-methoxybenzoyl)amino]-N-methylbenzamide
CID 4938981
N-cyclohexyl-N-methyl-2-(2-methylpropanoylcarbamothioylamino)benzamide
CID 4939111
N-cyclohexyl-2-[3-(2-methoxyphenyl)prop-2-enoylamino]benzamide
CID 4923184
N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3457464
N'-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]cyclohexanecarbohydrazide
CID 927016
N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4000939
N-(4-ethoxyphenyl)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 6234826
2-[(3-butoxybenzoyl)carbamothioylamino]-N-cyclohexyl-N-methylbenzamide
CID 4957122
N-[[4-(cyclohexylsulfamoyl)phenyl]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4036400

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide?
The IUPAC name of N-cyclohexyl-2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide (CID 4939107) is N-cyclohexyl-2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide.
What is the SMILES notation for N-cyclohexyl-2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide?
The canonical SMILES for N-cyclohexyl-2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide is COc1ccccc1C=CC(=O)NC(=S)Nc1ccccc1C(=O)N(C)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide?
The InChIKey is YCQVQIZIIARPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-28(19-11-4-3-5-12-19)24(30)20-13-7-8-14-21(20)26-25(32)27-23(29)17-16-18-10-6-9-15-22(18)31-2/h6-10,13-17,19H,3-5,11-12H2,1-2H3,(H2,26,27,29,32).
What are the key properties of N-cyclohexyl-2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide?
N-cyclohexyl-2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide has a molecular weight of 451.59 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-methylbenzamide is sourced from PubChem (CID 4939107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).