4-chloro-2-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide

C13H12Cl2N2S2 — CID 55181759

IUPAC4-chloro-2-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide
SMILESCC(Nc1cc(Cl)ccc1C(N)=S)c1ccc(Cl)s1
InChIInChI=1S/C13H12Cl2N2S2/c1-7(11-4-5-12(15)19-11)17-10-6-8(14)2-3-9(10)13(16)18/h2-7,17H,1H3,(H2,16,18)
InChIKeyYRNQTILROSHCSX-UHFFFAOYSA-N
MW331.29 g/mol
LogP4.86
Rot. Bonds4

About 4-chloro-2-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide

4-chloro-2-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide (PubChem CID 55181759) has the molecular formula C13H12Cl2N2S2 and a molecular weight of 331.29 g/mol. Its IUPAC name is 4-chloro-2-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide
PubChem CID55181759
Molecular FormulaC13H12Cl2N2S2
Molecular Weight331.29 g/mol
Exact Mass329.98
IUPAC Name4-chloro-2-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide
SMILESCC(Nc1cc(Cl)ccc1C(N)=S)c1ccc(Cl)s1
InChIInChI=1S/C13H12Cl2N2S2/c1-7(11-4-5-12(15)19-11)17-10-6-8(14)2-3-9(10)13(16)18/h2-7,17H,1H3,(H2,16,18)
InChIKeyYRNQTILROSHCSX-UHFFFAOYSA-N
XLogP4.86
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 54.86
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-2-(propan-2-ylamino)benzenecarbothioamide
CID 63083373
2-bromo-5-chloro-N-[1-(5-chlorothiophen-2-yl)ethyl]aniline
CID 81264190
4-chloro-2-[1-(3-chlorophenyl)ethylamino]benzenecarbothioamide
CID 63519256
4-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide
CID 54954931
2-(2-carbamothioyl-5-chloroanilino)-3-methylbutanamide
CID 106345658
2-amino-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzamide
CID 113332730
2-[1-(2,4-dichlorophenyl)ethylamino]-4-methylbenzenecarbothioamide
CID 63520103
4-chloro-2-(4-methoxybutan-2-ylamino)benzenecarbothioamide
CID 64605895
3,5-dichloro-N-[1-(5-chlorothiophen-2-yl)ethyl]aniline
CID 43438966
4-chloro-2-N-[1-(5-methylthiophen-2-yl)ethyl]benzene-1,2-diamine
CID 115468753
N-[1-(5-chlorothiophen-2-yl)ethyl]-2-fluoro-4-methylaniline
CID 43439176
4-chloro-2-(3-methylbutylamino)benzenecarbothioamide
CID 63083542

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 4-chloro-2-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide (CID 55181759) is 4-chloro-2-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide is CC(Nc1cc(Cl)ccc1C(N)=S)c1ccc(Cl)s1.
What is the InChIKey of 4-chloro-2-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide?
The InChIKey is YRNQTILROSHCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2S2/c1-7(11-4-5-12(15)19-11)17-10-6-8(14)2-3-9(10)13(16)18/h2-7,17H,1H3,(H2,16,18).
What are the key properties of 4-chloro-2-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide?
4-chloro-2-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide has a molecular weight of 331.29 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 55181759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).