1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea

C13H13ClN2OS — CID 799762

IUPAC1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea
SMILESCc1cc(Cl)ccc1NC(=S)NCc1ccco1
InChIInChI=1S/C13H13ClN2OS/c1-9-7-10(14)4-5-12(9)16-13(18)15-8-11-3-2-6-17-11/h2-7H,8H2,1H3,(H2,15,16,18)
InChIKeyVCSILPBRGOKUGX-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.73
Rot. Bonds3

About 1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea

1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea (PubChem CID 799762) has the molecular formula C13H13ClN2OS and a molecular weight of 280.78 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea
PubChem CID799762
Molecular FormulaC13H13ClN2OS
Molecular Weight280.78 g/mol
Exact Mass280.04
IUPAC Name1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea
SMILESCc1cc(Cl)ccc1NC(=S)NCc1ccco1
InChIInChI=1S/C13H13ClN2OS/c1-9-7-10(14)4-5-12(9)16-13(18)15-8-11-3-2-6-17-11/h2-7H,8H2,1H3,(H2,15,16,18)
InChIKeyVCSILPBRGOKUGX-UHFFFAOYSA-N
XLogP3.73
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea (CID 799762) is 1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea is Cc1cc(Cl)ccc1NC(=S)NCc1ccco1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea?
The InChIKey is VCSILPBRGOKUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS/c1-9-7-10(14)4-5-12(9)16-13(18)15-8-11-3-2-6-17-11/h2-7H,8H2,1H3,(H2,15,16,18).
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea?
1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea has a molecular weight of 280.78 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 799762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).