3-chloro-4-(furan-2-ylmethylamino)benzenecarbothioamide

C12H11ClN2OS — CID 55181413

IUPAC3-chloro-4-(furan-2-ylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCc2ccco2)c(Cl)c1
InChIInChI=1S/C12H11ClN2OS/c13-10-6-8(12(14)17)3-4-11(10)15-7-9-2-1-5-16-9/h1-6,15H,7H2,(H2,14,17)
InChIKeyNQYPGKGTZQIJLQ-UHFFFAOYSA-N
MW266.75 g/mol
LogP3.18
Rot. Bonds4

About 3-chloro-4-(furan-2-ylmethylamino)benzenecarbothioamide

3-chloro-4-(furan-2-ylmethylamino)benzenecarbothioamide (PubChem CID 55181413) has the molecular formula C12H11ClN2OS and a molecular weight of 266.75 g/mol. Its IUPAC name is 3-chloro-4-(furan-2-ylmethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-(furan-2-ylmethylamino)benzenecarbothioamide
PubChem CID55181413
Molecular FormulaC12H11ClN2OS
Molecular Weight266.75 g/mol
Exact Mass266.03
IUPAC Name3-chloro-4-(furan-2-ylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCc2ccco2)c(Cl)c1
InChIInChI=1S/C12H11ClN2OS/c13-10-6-8(12(14)17)3-4-11(10)15-7-9-2-1-5-16-9/h1-6,15H,7H2,(H2,14,17)
InChIKeyNQYPGKGTZQIJLQ-UHFFFAOYSA-N
XLogP3.18
TPSA51.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(furan-2-ylmethylamino)benzamide
CID 43679459
3-chloro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide
CID 63086944
2-chloro-N-(furan-2-ylmethyl)-4-methoxyaniline
CID 115877187
3-chloro-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63087278
2,5-dichloro-N-(furan-2-ylmethyl)aniline
CID 18778634
4-(butylamino)-3-chlorobenzenecarbothioamide
CID 63088934
methyl 2-(4-carbamothioyl-2-chloroanilino)acetate
CID 63087948
3-chloro-4-[(2,5-difluorophenyl)methylamino]benzenecarbothioamide
CID 63792781
3-bromo-4-[4-(furan-2-yl)butan-2-ylamino]benzenecarbothioamide
CID 82804835
3-chloro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide
CID 55182376
(4-carbamothioyl-2-chlorophenyl)urea
CID 107808654
1-N-(furan-2-ylmethyl)-4-methylbenzene-1,2-diamine
CID 43349415

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(furan-2-ylmethylamino)benzenecarbothioamide?
The IUPAC name of 3-chloro-4-(furan-2-ylmethylamino)benzenecarbothioamide (CID 55181413) is 3-chloro-4-(furan-2-ylmethylamino)benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-(furan-2-ylmethylamino)benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-(furan-2-ylmethylamino)benzenecarbothioamide is NC(=S)c1ccc(NCc2ccco2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(furan-2-ylmethylamino)benzenecarbothioamide?
The InChIKey is NQYPGKGTZQIJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2OS/c13-10-6-8(12(14)17)3-4-11(10)15-7-9-2-1-5-16-9/h1-6,15H,7H2,(H2,14,17).
What are the key properties of 3-chloro-4-(furan-2-ylmethylamino)benzenecarbothioamide?
3-chloro-4-(furan-2-ylmethylamino)benzenecarbothioamide has a molecular weight of 266.75 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(furan-2-ylmethylamino)benzenecarbothioamide is sourced from PubChem (CID 55181413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).