[(E)-2-(3-chloro-4-cyclohexylphenyl)propylideneamino]thiourea

C16H22ClN3S — CID 10125757

IUPAC[(E)-2-(3-chloro-4-cyclohexylphenyl)propylideneamino]thiourea
SMILESCC(/C=N/NC(N)=S)c1ccc(C2CCCCC2)c(Cl)c1
InChIInChI=1S/C16H22ClN3S/c1-11(10-19-20-16(18)21)13-7-8-14(15(17)9-13)12-5-3-2-4-6-12/h7-12H,2-6H2,1H3,(H3,18,20,21)/b19-10+
InChIKeyBGKJJTQHARCJCT-VXLYETTFSA-N
MW323.89 g/mol
LogP4.31
Rot. Bonds4

About [(E)-2-(3-chloro-4-cyclohexylphenyl)propylideneamino]thiourea

[(E)-2-(3-chloro-4-cyclohexylphenyl)propylideneamino]thiourea (PubChem CID 10125757) has the molecular formula C16H22ClN3S and a molecular weight of 323.89 g/mol. Its IUPAC name is [(E)-2-(3-chloro-4-cyclohexylphenyl)propylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-2-(3-chloro-4-cyclohexylphenyl)propylideneamino]thiourea
PubChem CID10125757
Molecular FormulaC16H22ClN3S
Molecular Weight323.89 g/mol
Exact Mass323.12
IUPAC Name[(E)-2-(3-chloro-4-cyclohexylphenyl)propylideneamino]thiourea
SMILESCC(/C=N/NC(N)=S)c1ccc(C2CCCCC2)c(Cl)c1
InChIInChI=1S/C16H22ClN3S/c1-11(10-19-20-16(18)21)13-7-8-14(15(17)9-13)12-5-3-2-4-6-12/h7-12H,2-6H2,1H3,(H3,18,20,21)/b19-10+
InChIKeyBGKJJTQHARCJCT-VXLYETTFSA-N
XLogP4.31
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 54.31
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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Frequently Asked Questions

What is the IUPAC name of [(E)-2-(3-chloro-4-cyclohexylphenyl)propylideneamino]thiourea?
The IUPAC name of [(E)-2-(3-chloro-4-cyclohexylphenyl)propylideneamino]thiourea (CID 10125757) is [(E)-2-(3-chloro-4-cyclohexylphenyl)propylideneamino]thiourea.
What is the SMILES notation for [(E)-2-(3-chloro-4-cyclohexylphenyl)propylideneamino]thiourea?
The canonical SMILES for [(E)-2-(3-chloro-4-cyclohexylphenyl)propylideneamino]thiourea is CC(/C=N/NC(N)=S)c1ccc(C2CCCCC2)c(Cl)c1.
What is the InChIKey of [(E)-2-(3-chloro-4-cyclohexylphenyl)propylideneamino]thiourea?
The InChIKey is BGKJJTQHARCJCT-VXLYETTFSA-N. The full InChI is InChI=1S/C16H22ClN3S/c1-11(10-19-20-16(18)21)13-7-8-14(15(17)9-13)12-5-3-2-4-6-12/h7-12H,2-6H2,1H3,(H3,18,20,21)/b19-10+.
What are the key properties of [(E)-2-(3-chloro-4-cyclohexylphenyl)propylideneamino]thiourea?
[(E)-2-(3-chloro-4-cyclohexylphenyl)propylideneamino]thiourea has a molecular weight of 323.89 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(3-chloro-4-cyclohexylphenyl)propylideneamino]thiourea is sourced from PubChem (CID 10125757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).