1-benzyl-3-[(3-methylcyclohexylidene)amino]thiourea

C15H21N3S — CID 4136086

IUPAC1-benzyl-3-[(3-methylcyclohexylidene)amino]thiourea
SMILESCC1CCCC(=NNC(=S)NCc2ccccc2)C1
InChIInChI=1S/C15H21N3S/c1-12-6-5-9-14(10-12)17-18-15(19)16-11-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3,(H2,16,18,19)
InChIKeyOINYXDBAKPLGCJ-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.22
Rot. Bonds3

About 1-benzyl-3-[(3-methylcyclohexylidene)amino]thiourea

1-benzyl-3-[(3-methylcyclohexylidene)amino]thiourea (PubChem CID 4136086) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-benzyl-3-[(3-methylcyclohexylidene)amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(3-methylcyclohexylidene)amino]thiourea
PubChem CID4136086
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name1-benzyl-3-[(3-methylcyclohexylidene)amino]thiourea
SMILESCC1CCCC(=NNC(=S)NCc2ccccc2)C1
InChIInChI=1S/C15H21N3S/c1-12-6-5-9-14(10-12)17-18-15(19)16-11-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3,(H2,16,18,19)
InChIKeyOINYXDBAKPLGCJ-UHFFFAOYSA-N
XLogP3.22
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.22
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'}

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Related Compounds

N-[(3-methylcyclohexylidene)amino]-2-phenylcyclopropane-1-carboxamide
CID 534328
1-[(E)-(3-methylcyclohexylidene)amino]-3-(3-methylphenyl)thiourea
CID 6271679
[[(3R)-3-methylcyclohexylidene]amino]thiourea
CID 124838605
N-[(E)-[(3S)-3-methylcyclohexylidene]amino]-2,2-diphenylacetamide
CID 6338711
1-benzyl-3-[[(2S)-2-cyclohexylcyclohexylidene]amino]thiourea
CID 7800933
1-[(Z)-[(3S)-3-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934244
1-[(Z)-[(3R)-3-methylcyclohexylidene]amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934242
1-benzyl-3-(1-cyclohexylethylideneamino)thiourea
CID 4083205
N-[(E)-[(3S)-3-methylcyclohexylidene]amino]furan-2-carboxamide
CID 7967526
2-methyl-N-[(3-methylcyclohexylidene)amino]benzamide
CID 4165191
1-benzyl-3-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiourea
CID 8746915
N-[(Z)-[(3R)-3-methylcyclohexylidene]amino]-N'-[(Z)-[(3S)-3-methylcyclohexylidene]amino]oxamide
CID 27492851

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(3-methylcyclohexylidene)amino]thiourea?
The IUPAC name of 1-benzyl-3-[(3-methylcyclohexylidene)amino]thiourea (CID 4136086) is 1-benzyl-3-[(3-methylcyclohexylidene)amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(3-methylcyclohexylidene)amino]thiourea?
The canonical SMILES for 1-benzyl-3-[(3-methylcyclohexylidene)amino]thiourea is CC1CCCC(=NNC(=S)NCc2ccccc2)C1.
What is the InChIKey of 1-benzyl-3-[(3-methylcyclohexylidene)amino]thiourea?
The InChIKey is OINYXDBAKPLGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-12-6-5-9-14(10-12)17-18-15(19)16-11-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3,(H2,16,18,19).
What are the key properties of 1-benzyl-3-[(3-methylcyclohexylidene)amino]thiourea?
1-benzyl-3-[(3-methylcyclohexylidene)amino]thiourea has a molecular weight of 275.42 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(3-methylcyclohexylidene)amino]thiourea is sourced from PubChem (CID 4136086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).