1-(4-methoxyphenyl)-3-[(4-methylcyclohexylidene)amino]thiourea

C15H21N3OS — CID 7934003

IUPAC1-(4-methoxyphenyl)-3-[(4-methylcyclohexylidene)amino]thiourea
SMILESCOc1ccc(NC(=S)NN=C2CCC(C)CC2)cc1
InChIInChI=1S/C15H21N3OS/c1-11-3-5-13(6-4-11)17-18-15(20)16-12-7-9-14(19-2)10-8-12/h7-11H,3-6H2,1-2H3,(H2,16,18,20)/b17-13-
InChIKeyVHOVXZLIAIQEHW-LGMDPLHJSA-N
MW291.42 g/mol
LogP3.55
Rot. Bonds3

About 1-(4-methoxyphenyl)-3-[(4-methylcyclohexylidene)amino]thiourea

1-(4-methoxyphenyl)-3-[(4-methylcyclohexylidene)amino]thiourea (PubChem CID 7934003) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[(4-methylcyclohexylidene)amino]thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[(4-methylcyclohexylidene)amino]thiourea
PubChem CID7934003
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name1-(4-methoxyphenyl)-3-[(4-methylcyclohexylidene)amino]thiourea
SMILESCOc1ccc(NC(=S)NN=C2CCC(C)CC2)cc1
InChIInChI=1S/C15H21N3OS/c1-11-3-5-13(6-4-11)17-18-15(20)16-12-7-9-14(19-2)10-8-12/h7-11H,3-6H2,1-2H3,(H2,16,18,20)/b17-13-
InChIKeyVHOVXZLIAIQEHW-LGMDPLHJSA-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-(4-methoxyphenyl)-3-[(E)-(3-oxocyclohexylidene)amino]thiourea
CID 7765663
1-(3,4-dimethoxyphenyl)-3-[(4-phenylcyclohexylidene)amino]thiourea
CID 9216435
1-[[2,6-bis(4-methoxyphenyl)-3,5-dimethyloxan-4-ylidene]amino]-3-phenylthiourea
CID 52918151
1-(3-methoxyphenyl)-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea
CID 7966051
1-(4-methoxyphenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8616277
N-[(4-methoxyphenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924408
1-(4-methoxyphenyl)-3-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)thiourea
CID 8683796
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451
1-(4-methoxyphenyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 19652714
methyl 4-[[[2-[(4-methoxycarbonylphenyl)carbamothioylhydrazinylidene]-2-(4-methoxyphenyl)-1-phenylethylidene]amino]carbamothioylamino]benzoate
CID 6832033
N-(4-methoxyphenyl)-N'-[(1-methylpiperidin-1-ium-4-ylidene)amino]oxamide
CID 7159990
1-(4-methoxyphenyl)-3-pyridin-4-ylthiourea
CID 12969522

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[(4-methylcyclohexylidene)amino]thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[(4-methylcyclohexylidene)amino]thiourea (CID 7934003) is 1-(4-methoxyphenyl)-3-[(4-methylcyclohexylidene)amino]thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[(4-methylcyclohexylidene)amino]thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[(4-methylcyclohexylidene)amino]thiourea is COc1ccc(NC(=S)NN=C2CCC(C)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[(4-methylcyclohexylidene)amino]thiourea?
The InChIKey is VHOVXZLIAIQEHW-LGMDPLHJSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-11-3-5-13(6-4-11)17-18-15(20)16-12-7-9-14(19-2)10-8-12/h7-11H,3-6H2,1-2H3,(H2,16,18,20)/b17-13-.
What are the key properties of 1-(4-methoxyphenyl)-3-[(4-methylcyclohexylidene)amino]thiourea?
1-(4-methoxyphenyl)-3-[(4-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-(4-methoxyphenyl)-3-[(4-methylcyclohexylidene)amino]thiourea is sourced from PubChem (CID 7934003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).