1-(cyclohexylideneamino)-3-[(1S,2S)-2-methylcyclohexyl]thiourea

C14H25N3S — CID 9122148

IUPAC1-(cyclohexylideneamino)-3-[(1S,2S)-2-methylcyclohexyl]thiourea
SMILESC[C@H]1CCCC[C@@H]1NC(=S)NN=C1CCCCC1
InChIInChI=1S/C14H25N3S/c1-11-7-5-6-10-13(11)15-14(18)17-16-12-8-3-2-4-9-12/h11,13H,2-10H2,1H3,(H2,15,17,18)/t11-,13-/m0/s1
InChIKeyQSPKNJSDVSFFRH-AAEUAGOBSA-N
MW267.44 g/mol
LogP3.35
Rot. Bonds2

About 1-(cyclohexylideneamino)-3-[(1S,2S)-2-methylcyclohexyl]thiourea

1-(cyclohexylideneamino)-3-[(1S,2S)-2-methylcyclohexyl]thiourea (PubChem CID 9122148) has the molecular formula C14H25N3S and a molecular weight of 267.44 g/mol. Its IUPAC name is 1-(cyclohexylideneamino)-3-[(1S,2S)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-(cyclohexylideneamino)-3-[(1S,2S)-2-methylcyclohexyl]thiourea
PubChem CID9122148
Molecular FormulaC14H25N3S
Molecular Weight267.44 g/mol
Exact Mass267.18
IUPAC Name1-(cyclohexylideneamino)-3-[(1S,2S)-2-methylcyclohexyl]thiourea
SMILESC[C@H]1CCCC[C@@H]1NC(=S)NN=C1CCCCC1
InChIInChI=1S/C14H25N3S/c1-11-7-5-6-10-13(11)15-14(18)17-16-12-8-3-2-4-9-12/h11,13H,2-10H2,1H3,(H2,15,17,18)/t11-,13-/m0/s1
InChIKeyQSPKNJSDVSFFRH-AAEUAGOBSA-N
XLogP3.35
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.35
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

1-(cycloheptylideneamino)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 9122110
1-(cyclopentylideneamino)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 9122119
1-[(1R,2R)-2-methylcyclohexyl]-3-[(4-methylcyclohexylidene)amino]thiourea
CID 9122105
1-[(1R,2R)-2-methylcyclohexyl]-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea
CID 11936748
1-cyclohexyl-3-(cyclooctylideneamino)thiourea
CID 7933892
1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-(cyclopentylideneamino)thiourea
CID 18389130
1-(cyclobutylideneamino)-3-cyclopropylthiourea
CID 131041438
1-cycloheptyl-3-(2-methylcyclohexyl)thiourea
CID 43384781
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(4-methylphenyl)methylideneamino]thiourea
CID 9122245
N-(2-methylcyclohexyl)piperidine-1-carbothioamide
CID 43384639
1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 9122279
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 9122277

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylideneamino)-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-(cyclohexylideneamino)-3-[(1S,2S)-2-methylcyclohexyl]thiourea (CID 9122148) is 1-(cyclohexylideneamino)-3-[(1S,2S)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-(cyclohexylideneamino)-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-(cyclohexylideneamino)-3-[(1S,2S)-2-methylcyclohexyl]thiourea is C[C@H]1CCCC[C@@H]1NC(=S)NN=C1CCCCC1.
What is the InChIKey of 1-(cyclohexylideneamino)-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The InChIKey is QSPKNJSDVSFFRH-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H25N3S/c1-11-7-5-6-10-13(11)15-14(18)17-16-12-8-3-2-4-9-12/h11,13H,2-10H2,1H3,(H2,15,17,18)/t11-,13-/m0/s1.
What are the key properties of 1-(cyclohexylideneamino)-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
1-(cyclohexylideneamino)-3-[(1S,2S)-2-methylcyclohexyl]thiourea has a molecular weight of 267.44 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylideneamino)-3-[(1S,2S)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 9122148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).