4-chloro-2-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide

C13H13ClN2OS — CID 63092480

IUPAC4-chloro-2-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide
SMILESCN(Cc1ccoc1)c1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C13H13ClN2OS/c1-16(7-9-4-5-17-8-9)12-6-10(14)2-3-11(12)13(15)18/h2-6,8H,7H2,1H3,(H2,15,18)
InChIKeyOOBSPDHOFDFMIN-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.20
Rot. Bonds4

About 4-chloro-2-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide

4-chloro-2-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide (PubChem CID 63092480) has the molecular formula C13H13ClN2OS and a molecular weight of 280.78 g/mol. Its IUPAC name is 4-chloro-2-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide
PubChem CID63092480
Molecular FormulaC13H13ClN2OS
Molecular Weight280.78 g/mol
Exact Mass280.04
IUPAC Name4-chloro-2-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide
SMILESCN(Cc1ccoc1)c1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C13H13ClN2OS/c1-16(7-9-4-5-17-8-9)12-6-10(14)2-3-11(12)13(15)18/h2-6,8H,7H2,1H3,(H2,15,18)
InChIKeyOOBSPDHOFDFMIN-UHFFFAOYSA-N
XLogP3.20
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-2-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide 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 4-chloro-2-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide?
The IUPAC name of 4-chloro-2-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide (CID 63092480) is 4-chloro-2-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide is CN(Cc1ccoc1)c1cc(Cl)ccc1C(N)=S.
What is the InChIKey of 4-chloro-2-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide?
The InChIKey is OOBSPDHOFDFMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS/c1-16(7-9-4-5-17-8-9)12-6-10(14)2-3-11(12)13(15)18/h2-6,8H,7H2,1H3,(H2,15,18).
What are the key properties of 4-chloro-2-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide?
4-chloro-2-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide has a molecular weight of 280.78 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[furan-3-ylmethyl(methyl)amino]benzenecarbothioamide is sourced from PubChem (CID 63092480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).