1-(3-methoxyphenyl)-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea

C15H21N3OS — CID 7966051

IUPAC1-(3-methoxyphenyl)-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea
SMILESCOc1cccc(NC(=S)NN=C2CCCC[C@@H]2C)c1
InChIInChI=1S/C15H21N3OS/c1-11-6-3-4-9-14(11)17-18-15(20)16-12-7-5-8-13(10-12)19-2/h5,7-8,10-11H,3-4,6,9H2,1-2H3,(H2,16,18,20)/t11-/m0/s1
InChIKeyQLGQPWKTSAZOLO-NSHDSACASA-N
MW291.42 g/mol
LogP3.55
Rot. Bonds3

About 1-(3-methoxyphenyl)-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea

1-(3-methoxyphenyl)-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea (PubChem CID 7966051) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea
PubChem CID7966051
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name1-(3-methoxyphenyl)-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea
SMILESCOc1cccc(NC(=S)NN=C2CCCC[C@@H]2C)c1
InChIInChI=1S/C15H21N3OS/c1-11-6-3-4-9-14(11)17-18-15(20)16-12-7-5-8-13(10-12)19-2/h5,7-8,10-11H,3-4,6,9H2,1-2H3,(H2,16,18,20)/t11-/m0/s1
InChIKeyQLGQPWKTSAZOLO-NSHDSACASA-N
XLogP3.55
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-[(E)-(2-methylcyclohexylidene)amino]-3-(4-propan-2-ylphenyl)thiourea
CID 74766382
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)thiourea
CID 11930350
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451
1-(4-methoxyphenyl)-3-[(4-methylcyclohexylidene)amino]thiourea
CID 7934003
1-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-3-(3-methoxyphenyl)thiourea
CID 8900225
1-(3-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea
CID 19675898
1-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8619758
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 135763557
2-(cyclopentylamino)-N-(3-methoxyphenyl)-2-sulfanylideneacetamide
CID 3432292
1-(3-cyclohexyloxypropyl)-3-(3-methoxyphenyl)thiourea
CID 92541834
1-[(E)-(3-methylcyclohexylidene)amino]-3-(3-methylphenyl)thiourea
CID 6271679
1-[(1R,2R)-2-methylcyclohexyl]-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea
CID 11936748

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea (CID 7966051) is 1-(3-methoxyphenyl)-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea is COc1cccc(NC(=S)NN=C2CCCC[C@@H]2C)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea?
The InChIKey is QLGQPWKTSAZOLO-NSHDSACASA-N. The full InChI is InChI=1S/C15H21N3OS/c1-11-6-3-4-9-14(11)17-18-15(20)16-12-7-5-8-13(10-12)19-2/h5,7-8,10-11H,3-4,6,9H2,1-2H3,(H2,16,18,20)/t11-/m0/s1.
What are the key properties of 1-(3-methoxyphenyl)-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea?
1-(3-methoxyphenyl)-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea has a molecular weight of 291.42 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea is sourced from PubChem (CID 7966051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).