2-chloro-6-[1-(furan-2-yl)ethylamino]benzenecarbothioamide

C13H13ClN2OS — CID 55079374

IUPAC2-chloro-6-[1-(furan-2-yl)ethylamino]benzenecarbothioamide
SMILESCC(Nc1cccc(Cl)c1C(N)=S)c1ccco1
InChIInChI=1S/C13H13ClN2OS/c1-8(11-6-3-7-17-11)16-10-5-2-4-9(14)12(10)13(15)18/h2-8,16H,1H3,(H2,15,18)
InChIKeyGPIFSOIIFASKGS-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.74
Rot. Bonds4

About 2-chloro-6-[1-(furan-2-yl)ethylamino]benzenecarbothioamide

2-chloro-6-[1-(furan-2-yl)ethylamino]benzenecarbothioamide (PubChem CID 55079374) has the molecular formula C13H13ClN2OS and a molecular weight of 280.78 g/mol. Its IUPAC name is 2-chloro-6-[1-(furan-2-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-[1-(furan-2-yl)ethylamino]benzenecarbothioamide
PubChem CID55079374
Molecular FormulaC13H13ClN2OS
Molecular Weight280.78 g/mol
Exact Mass280.04
IUPAC Name2-chloro-6-[1-(furan-2-yl)ethylamino]benzenecarbothioamide
SMILESCC(Nc1cccc(Cl)c1C(N)=S)c1ccco1
InChIInChI=1S/C13H13ClN2OS/c1-8(11-6-3-7-17-11)16-10-5-2-4-9(14)12(10)13(15)18/h2-8,16H,1H3,(H2,15,18)
InChIKeyGPIFSOIIFASKGS-UHFFFAOYSA-N
XLogP3.74
TPSA51.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.74
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

2-chloro-6-(4-methylpentan-2-ylamino)benzenecarbothioamide
CID 62502774
2-chloro-6-(1-cyclopropylethylamino)benzenecarbothioamide
CID 62502790
2-chloro-6-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide
CID 62497175
2-[1-(furan-2-yl)ethylamino]-4-methylbenzenecarbothioamide
CID 55057358
2-[1-(furan-2-yl)ethylamino]-5-methylbenzenecarbothioamide
CID 114017041
2-fluoro-N-[1-(furan-2-yl)ethyl]aniline
CID 43194896
2-chloro-6-(3-chloro-2-methylanilino)benzenecarbothioamide
CID 62501422
2-chloro-6-(3-chloro-2-fluoroanilino)benzenecarbothioamide
CID 62502117
2-[1-(2,4-dichlorophenyl)ethylamino]-6-fluorobenzenecarbothioamide
CID 79517110
2-chloro-N-[1-(furan-2-yl)ethyl]-4-(trifluoromethyl)aniline
CID 43714604
2-chloro-6-[(4-propan-2-ylphenyl)methylamino]benzenecarbothioamide
CID 62497708
5-amino-3-chloro-2-[1-(furan-2-yl)ethylamino]benzamide
CID 107194018

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[1-(furan-2-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 2-chloro-6-[1-(furan-2-yl)ethylamino]benzenecarbothioamide (CID 55079374) is 2-chloro-6-[1-(furan-2-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-[1-(furan-2-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-[1-(furan-2-yl)ethylamino]benzenecarbothioamide is CC(Nc1cccc(Cl)c1C(N)=S)c1ccco1.
What is the InChIKey of 2-chloro-6-[1-(furan-2-yl)ethylamino]benzenecarbothioamide?
The InChIKey is GPIFSOIIFASKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS/c1-8(11-6-3-7-17-11)16-10-5-2-4-9(14)12(10)13(15)18/h2-8,16H,1H3,(H2,15,18).
What are the key properties of 2-chloro-6-[1-(furan-2-yl)ethylamino]benzenecarbothioamide?
2-chloro-6-[1-(furan-2-yl)ethylamino]benzenecarbothioamide has a molecular weight of 280.78 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[1-(furan-2-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 55079374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).