N-cyclohexyl-4-methyl-3-(4-methylpenta-1,4-dien-2-ylcarbamothioylamino)benzamide

C21H29N3OS — CID 143084232

IUPACN-cyclohexyl-4-methyl-3-(4-methylpenta-1,4-dien-2-ylcarbamothioylamino)benzamide
SMILESC=C(C)CC(=C)NC(=S)Nc1cc(C(=O)NC2CCCCC2)ccc1C
InChIInChI=1S/C21H29N3OS/c1-14(2)12-16(4)22-21(26)24-19-13-17(11-10-15(19)3)20(25)23-18-8-6-5-7-9-18/h10-11,13,18H,1,4-9,12H2,2-3H3,(H,23,25)(H2,22,24,26)
InChIKeyPVDKUCGZUMLOOC-UHFFFAOYSA-N
MW371.55 g/mol
LogP4.82
Rot. Bonds6

About N-cyclohexyl-4-methyl-3-(4-methylpenta-1,4-dien-2-ylcarbamothioylamino)benzamide

N-cyclohexyl-4-methyl-3-(4-methylpenta-1,4-dien-2-ylcarbamothioylamino)benzamide (PubChem CID 143084232) has the molecular formula C21H29N3OS and a molecular weight of 371.55 g/mol. Its IUPAC name is N-cyclohexyl-4-methyl-3-(4-methylpenta-1,4-dien-2-ylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN-cyclohexyl-4-methyl-3-(4-methylpenta-1,4-dien-2-ylcarbamothioylamino)benzamide
PubChem CID143084232
Molecular FormulaC21H29N3OS
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC NameN-cyclohexyl-4-methyl-3-(4-methylpenta-1,4-dien-2-ylcarbamothioylamino)benzamide
SMILESC=C(C)CC(=C)NC(=S)Nc1cc(C(=O)NC2CCCCC2)ccc1C
InChIInChI=1S/C21H29N3OS/c1-14(2)12-16(4)22-21(26)24-19-13-17(11-10-15(19)3)20(25)23-18-8-6-5-7-9-18/h10-11,13,18H,1,4-9,12H2,2-3H3,(H,23,25)(H2,22,24,26)
InChIKeyPVDKUCGZUMLOOC-UHFFFAOYSA-N
XLogP4.82
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-cyclohexyl-4-methyl-3-(4-methylpenta-1,4-dien-2-ylcarbamothioylamino)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclobutyl-3-(2-methyl-5-prop-1-en-2-ylphenyl)urea
CID 143698611
N-cyclooctyl-3-(methanesulfonamido)-4-methylbenzamide
CID 41467295
3-benzamido-N-[4-(cyclohexylcarbamoyl)-2-methylphenyl]-4-methylbenzamide
CID 55878666
4-(acetylcarbamothioylamino)-N-cyclohexylbenzamide
CID 28587900
3-[(2-chloroacetyl)amino]-N-cyclopropyl-4-methylbenzamide
CID 11265619
1-cyclooctyl-3-(2,5-dimethylphenyl)thiourea
CID 19650520
3-[[4-(cyclopentylamino)-4-oxobutanoyl]amino]-4-methylbenzoic acid
CID 91646228
N-cycloheptyl-4-(ethylamino)-3-methylbenzamide
CID 63210563
4-amino-N-cyclohexyl-3-methylbenzamide
CID 16773559
N-cyclohexyl-4-hydroxy-3-methylbenzamide
CID 113355938
N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrrolidine-1-carboxamide
CID 47039794
N-cyclopropyl-3-(2-methoxypropanoylamino)-4-methylbenzamide
CID 47308191

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-methyl-3-(4-methylpenta-1,4-dien-2-ylcarbamothioylamino)benzamide?
The IUPAC name of N-cyclohexyl-4-methyl-3-(4-methylpenta-1,4-dien-2-ylcarbamothioylamino)benzamide (CID 143084232) is N-cyclohexyl-4-methyl-3-(4-methylpenta-1,4-dien-2-ylcarbamothioylamino)benzamide.
What is the SMILES notation for N-cyclohexyl-4-methyl-3-(4-methylpenta-1,4-dien-2-ylcarbamothioylamino)benzamide?
The canonical SMILES for N-cyclohexyl-4-methyl-3-(4-methylpenta-1,4-dien-2-ylcarbamothioylamino)benzamide is C=C(C)CC(=C)NC(=S)Nc1cc(C(=O)NC2CCCCC2)ccc1C.
What is the InChIKey of N-cyclohexyl-4-methyl-3-(4-methylpenta-1,4-dien-2-ylcarbamothioylamino)benzamide?
The InChIKey is PVDKUCGZUMLOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS/c1-14(2)12-16(4)22-21(26)24-19-13-17(11-10-15(19)3)20(25)23-18-8-6-5-7-9-18/h10-11,13,18H,1,4-9,12H2,2-3H3,(H,23,25)(H2,22,24,26).
What are the key properties of N-cyclohexyl-4-methyl-3-(4-methylpenta-1,4-dien-2-ylcarbamothioylamino)benzamide?
N-cyclohexyl-4-methyl-3-(4-methylpenta-1,4-dien-2-ylcarbamothioylamino)benzamide has a molecular weight of 371.55 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-methyl-3-(4-methylpenta-1,4-dien-2-ylcarbamothioylamino)benzamide is sourced from PubChem (CID 143084232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).