1-[(E)-(3-methylcyclohexylidene)amino]-3-(3-methylphenyl)thiourea

C15H21N3S — CID 6271679

IUPAC1-[(E)-(3-methylcyclohexylidene)amino]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N/N=C2\CCCC(C)C2)c1
InChIInChI=1S/C15H21N3S/c1-11-5-3-7-13(9-11)16-15(19)18-17-14-8-4-6-12(2)10-14/h3,5,7,9,12H,4,6,8,10H2,1-2H3,(H2,16,18,19)/b17-14+
InChIKeyAPWFVTZKOXSDMG-SAPNQHFASA-N
MW275.42 g/mol
LogP3.85
Rot. Bonds2

About 1-[(E)-(3-methylcyclohexylidene)amino]-3-(3-methylphenyl)thiourea

1-[(E)-(3-methylcyclohexylidene)amino]-3-(3-methylphenyl)thiourea (PubChem CID 6271679) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-[(E)-(3-methylcyclohexylidene)amino]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(3-methylcyclohexylidene)amino]-3-(3-methylphenyl)thiourea
PubChem CID6271679
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name1-[(E)-(3-methylcyclohexylidene)amino]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N/N=C2\CCCC(C)C2)c1
InChIInChI=1S/C15H21N3S/c1-11-5-3-7-13(9-11)16-15(19)18-17-14-8-4-6-12(2)10-14/h3,5,7,9,12H,4,6,8,10H2,1-2H3,(H2,16,18,19)/b17-14+
InChIKeyAPWFVTZKOXSDMG-SAPNQHFASA-N
XLogP3.85
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(E)-(3-methylcyclohexylidene)amino]-3-(3-methylphenyl)thiourea 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-(cyclohexylideneamino)-3-(3-methylphenyl)thiourea
CID 3652809
3-methyl-N-[(Z)-[(3S)-3-methylcyclohexylidene]amino]aniline
CID 9060687
1-benzyl-3-[(3-methylcyclohexylidene)amino]thiourea
CID 4136086
1-cycloheptyl-3-(3-methylphenyl)thiourea
CID 8627954
[[(3R)-3-methylcyclohexylidene]amino]thiourea
CID 124838605
2,4-dimethyl-N-[(Z)-[(3R)-3-methylcyclohexylidene]amino]benzamide
CID 7858354
2-methyl-N-[(3-methylcyclohexylidene)amino]benzamide
CID 4165191
N-[(Z)-[(3R)-3-methylcyclohexylidene]amino]-N'-[(Z)-[(3S)-3-methylcyclohexylidene]amino]oxamide
CID 27492851
N-[(E)-(3-methylcyclohexylidene)amino]acetamide
CID 6385889
N,N'-bis[(Z)-[(3R)-3-methylcyclohexylidene]amino]oxamide
CID 40543084
1-(3-methoxyphenyl)-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea
CID 7966051
1-(cyclohexylideneamino)-3-(2,6-dimethylphenyl)thiourea
CID 7930447

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-methylcyclohexylidene)amino]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[(E)-(3-methylcyclohexylidene)amino]-3-(3-methylphenyl)thiourea (CID 6271679) is 1-[(E)-(3-methylcyclohexylidene)amino]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-(3-methylcyclohexylidene)amino]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[(E)-(3-methylcyclohexylidene)amino]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)N/N=C2\CCCC(C)C2)c1.
What is the InChIKey of 1-[(E)-(3-methylcyclohexylidene)amino]-3-(3-methylphenyl)thiourea?
The InChIKey is APWFVTZKOXSDMG-SAPNQHFASA-N. The full InChI is InChI=1S/C15H21N3S/c1-11-5-3-7-13(9-11)16-15(19)18-17-14-8-4-6-12(2)10-14/h3,5,7,9,12H,4,6,8,10H2,1-2H3,(H2,16,18,19)/b17-14+.
What are the key properties of 1-[(E)-(3-methylcyclohexylidene)amino]-3-(3-methylphenyl)thiourea?
1-[(E)-(3-methylcyclohexylidene)amino]-3-(3-methylphenyl)thiourea has a molecular weight of 275.42 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-methylcyclohexylidene)amino]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 6271679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).