1-(3-chlorophenyl)-3-cyclohexylthiourea

C13H17ClN2S — CID 826728

IUPAC1-(3-chlorophenyl)-3-cyclohexylthiourea
SMILESS=C(Nc1cccc(Cl)c1)NC1CCCCC1
InChIInChI=1S/C13H17ClN2S/c14-10-5-4-8-12(9-10)16-13(17)15-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7H2,(H2,15,16,17)
InChIKeyDDSOXQVCKMHZQL-UHFFFAOYSA-N
MW268.81 g/mol
LogP3.96
Rot. Bonds2

About 1-(3-chlorophenyl)-3-cyclohexylthiourea

1-(3-chlorophenyl)-3-cyclohexylthiourea (PubChem CID 826728) has the molecular formula C13H17ClN2S and a molecular weight of 268.81 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-cyclohexylthiourea
PubChem CID826728
Molecular FormulaC13H17ClN2S
Molecular Weight268.81 g/mol
Exact Mass268.08
IUPAC Name1-(3-chlorophenyl)-3-cyclohexylthiourea
SMILESS=C(Nc1cccc(Cl)c1)NC1CCCCC1
InChIInChI=1S/C13H17ClN2S/c14-10-5-4-8-12(9-10)16-13(17)15-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7H2,(H2,15,16,17)
InChIKeyDDSOXQVCKMHZQL-UHFFFAOYSA-N
XLogP3.96
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.81
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-cyclohexylthiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-cyclohexylthiourea (CID 826728) is 1-(3-chlorophenyl)-3-cyclohexylthiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-cyclohexylthiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-cyclohexylthiourea is S=C(Nc1cccc(Cl)c1)NC1CCCCC1.
What is the InChIKey of 1-(3-chlorophenyl)-3-cyclohexylthiourea?
The InChIKey is DDSOXQVCKMHZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2S/c14-10-5-4-8-12(9-10)16-13(17)15-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7H2,(H2,15,16,17).
What are the key properties of 1-(3-chlorophenyl)-3-cyclohexylthiourea?
1-(3-chlorophenyl)-3-cyclohexylthiourea has a molecular weight of 268.81 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-cyclohexylthiourea is sourced from PubChem (CID 826728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).