1-[(3-chlorophenyl)methyl]-3-phenylthiourea

C14H13ClN2S — CID 5093299

IUPAC1-[(3-chlorophenyl)methyl]-3-phenylthiourea
SMILESS=C(NCc1cccc(Cl)c1)Nc1ccccc1
InChIInChI=1S/C14H13ClN2S/c15-12-6-4-5-11(9-12)10-16-14(18)17-13-7-2-1-3-8-13/h1-9H,10H2,(H2,16,17,18)
InChIKeyCYGSXYUOPPKHAE-UHFFFAOYSA-N
MW276.79 g/mol
LogP3.83
Rot. Bonds3

About 1-[(3-chlorophenyl)methyl]-3-phenylthiourea

1-[(3-chlorophenyl)methyl]-3-phenylthiourea (PubChem CID 5093299) has the molecular formula C14H13ClN2S and a molecular weight of 276.79 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-phenylthiourea
PubChem CID5093299
Molecular FormulaC14H13ClN2S
Molecular Weight276.79 g/mol
Exact Mass276.05
IUPAC Name1-[(3-chlorophenyl)methyl]-3-phenylthiourea
SMILESS=C(NCc1cccc(Cl)c1)Nc1ccccc1
InChIInChI=1S/C14H13ClN2S/c15-12-6-4-5-11(9-12)10-16-14(18)17-13-7-2-1-3-8-13/h1-9H,10H2,(H2,16,17,18)
InChIKeyCYGSXYUOPPKHAE-UHFFFAOYSA-N
XLogP3.83
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 53.83
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)methyl]-3-phenylthiourea?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-phenylthiourea (CID 5093299) is 1-[(3-chlorophenyl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-phenylthiourea is S=C(NCc1cccc(Cl)c1)Nc1ccccc1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-phenylthiourea?
The InChIKey is CYGSXYUOPPKHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2S/c15-12-6-4-5-11(9-12)10-16-14(18)17-13-7-2-1-3-8-13/h1-9H,10H2,(H2,16,17,18).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-phenylthiourea?
1-[(3-chlorophenyl)methyl]-3-phenylthiourea has a molecular weight of 276.79 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-phenylthiourea is sourced from PubChem (CID 5093299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).