2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide

C15H17ClN2S3 — CID 106036538

IUPAC2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide
SMILESCCSc1cccc(NCCc2ccc(Cl)s2)c1C(N)=S
InChIInChI=1S/C15H17ClN2S3/c1-2-20-12-5-3-4-11(14(12)15(17)19)18-9-8-10-6-7-13(16)21-10/h3-7,18H,2,8-9H2,1H3,(H2,17,19)
InChIKeyMLQYPEMZZYFFKD-UHFFFAOYSA-N
MW356.97 g/mol
LogP4.80
Rot. Bonds7

About 2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide

2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide (PubChem CID 106036538) has the molecular formula C15H17ClN2S3 and a molecular weight of 356.97 g/mol. Its IUPAC name is 2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide
PubChem CID106036538
Molecular FormulaC15H17ClN2S3
Molecular Weight356.97 g/mol
Exact Mass356.02
IUPAC Name2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide
SMILESCCSc1cccc(NCCc2ccc(Cl)s2)c1C(N)=S
InChIInChI=1S/C15H17ClN2S3/c1-2-20-12-5-3-4-11(14(12)15(17)19)18-9-8-10-6-7-13(16)21-10/h3-7,18H,2,8-9H2,1H3,(H2,17,19)
InChIKeyMLQYPEMZZYFFKD-UHFFFAOYSA-N
XLogP4.80
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.97
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfanyl-6-(4-propan-2-yloxybutylamino)benzenecarbothioamide
CID 106010213
2-[2-(dimethylsulfamoyl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide
CID 106339431
2-ethylsulfanyl-6-[(2-methylcyclopentyl)methylamino]benzenecarbothioamide
CID 107418781
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-ethylsulfonylaniline
CID 102846283
2-[2-(5-chlorothiophen-2-yl)ethylamino]-N-methylbenzenesulfonamide
CID 106048719
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethylsulfonyl)aniline
CID 103656020
2-[2-(dimethylamino)propylamino]-6-methylsulfanylbenzenecarbothioamide
CID 113385733
2-chloro-6-[(4-propan-2-ylphenyl)methylamino]benzenecarbothioamide
CID 62497708
2-[1-[2-(5-chlorothiophen-2-yl)ethylamino]ethyl]benzene-1,3-diol
CID 106042146
5-(1-chloroethyl)-N-[2-(5-chlorothiophen-2-yl)ethyl]-1,3,4-oxadiazol-2-amine
CID 106052182
2-chloro-6-[3-(diethylamino)propylamino]benzenecarbothioamide
CID 62501763
2-chloro-6-(5-methylhexylamino)benzenecarbothioamide
CID 113287503

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide?
The IUPAC name of 2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide (CID 106036538) is 2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide.
What is the SMILES notation for 2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide?
The canonical SMILES for 2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide is CCSc1cccc(NCCc2ccc(Cl)s2)c1C(N)=S.
What is the InChIKey of 2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide?
The InChIKey is MLQYPEMZZYFFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2S3/c1-2-20-12-5-3-4-11(14(12)15(17)19)18-9-8-10-6-7-13(16)21-10/h3-7,18H,2,8-9H2,1H3,(H2,17,19).
What are the key properties of 2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide?
2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide has a molecular weight of 356.97 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chlorothiophen-2-yl)ethylamino]-6-ethylsulfanylbenzenecarbothioamide is sourced from PubChem (CID 106036538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).