2-(1-thiophen-3-ylethylamino)benzenecarbothioamide

C13H14N2S2 — CID 62843002

IUPAC2-(1-thiophen-3-ylethylamino)benzenecarbothioamide
SMILESCC(Nc1ccccc1C(N)=S)c1ccsc1
InChIInChI=1S/C13H14N2S2/c1-9(10-6-7-17-8-10)15-12-5-3-2-4-11(12)13(14)16/h2-9,15H,1H3,(H2,14,16)
InChIKeyQQECCWHNDBILOB-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.56
Rot. Bonds4

About 2-(1-thiophen-3-ylethylamino)benzenecarbothioamide

2-(1-thiophen-3-ylethylamino)benzenecarbothioamide (PubChem CID 62843002) has the molecular formula C13H14N2S2 and a molecular weight of 262.40 g/mol. Its IUPAC name is 2-(1-thiophen-3-ylethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-(1-thiophen-3-ylethylamino)benzenecarbothioamide
PubChem CID62843002
Molecular FormulaC13H14N2S2
Molecular Weight262.40 g/mol
Exact Mass262.06
IUPAC Name2-(1-thiophen-3-ylethylamino)benzenecarbothioamide
SMILESCC(Nc1ccccc1C(N)=S)c1ccsc1
InChIInChI=1S/C13H14N2S2/c1-9(10-6-7-17-8-10)15-12-5-3-2-4-11(12)13(14)16/h2-9,15H,1H3,(H2,14,16)
InChIKeyQQECCWHNDBILOB-UHFFFAOYSA-N
XLogP3.56
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.56
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-(1-pyridin-4-ylethylamino)benzenecarbothioamide
CID 43524170
6-methyl-2-(1-thiophen-3-ylethylamino)pyridine-3-carbothioamide
CID 62843891
N-(1-thiophen-3-ylethyl)aniline
CID 62090283
2-(1-thiophen-3-ylethylamino)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79873882
2-(butan-2-ylamino)benzenecarbothioamide
CID 43199919
2,3-difluoro-N-(1-thiophen-3-ylethyl)aniline
CID 62089841
2-fluoro-3-methyl-N-(1-thiophen-3-ylethyl)aniline
CID 115923359
2-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide
CID 43102436
2-(ethylamino)-N-(1-thiophen-3-ylethyl)benzamide
CID 55127001
2-(difluoromethyl)-1-N-(1-thiophen-3-ylethyl)benzene-1,4-diamine
CID 63735993
1-thiophen-3-yl-N-(1-thiophen-3-ylethyl)ethanamine
CID 14249916
2-(tert-butylamino)benzenecarbothioamide
CID 28600889

Frequently Asked Questions

What is the IUPAC name of 2-(1-thiophen-3-ylethylamino)benzenecarbothioamide?
The IUPAC name of 2-(1-thiophen-3-ylethylamino)benzenecarbothioamide (CID 62843002) is 2-(1-thiophen-3-ylethylamino)benzenecarbothioamide.
What is the SMILES notation for 2-(1-thiophen-3-ylethylamino)benzenecarbothioamide?
The canonical SMILES for 2-(1-thiophen-3-ylethylamino)benzenecarbothioamide is CC(Nc1ccccc1C(N)=S)c1ccsc1.
What is the InChIKey of 2-(1-thiophen-3-ylethylamino)benzenecarbothioamide?
The InChIKey is QQECCWHNDBILOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S2/c1-9(10-6-7-17-8-10)15-12-5-3-2-4-11(12)13(14)16/h2-9,15H,1H3,(H2,14,16).
What are the key properties of 2-(1-thiophen-3-ylethylamino)benzenecarbothioamide?
2-(1-thiophen-3-ylethylamino)benzenecarbothioamide has a molecular weight of 262.40 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-thiophen-3-ylethylamino)benzenecarbothioamide is sourced from PubChem (CID 62843002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).