2-chloro-6-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide

C15H17ClN2S2 — CID 62497175

IUPAC2-chloro-6-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide
SMILESCc1cc(C(C)Nc2cccc(Cl)c2C(N)=S)c(C)s1
InChIInChI=1S/C15H17ClN2S2/c1-8-7-11(10(3)20-8)9(2)18-13-6-4-5-12(16)14(13)15(17)19/h4-7,9,18H,1-3H3,(H2,17,19)
InChIKeyPQOWCPCJSRLYJA-UHFFFAOYSA-N
MW324.90 g/mol
LogP4.83
Rot. Bonds4

About 2-chloro-6-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide

2-chloro-6-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide (PubChem CID 62497175) has the molecular formula C15H17ClN2S2 and a molecular weight of 324.90 g/mol. Its IUPAC name is 2-chloro-6-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide
PubChem CID62497175
Molecular FormulaC15H17ClN2S2
Molecular Weight324.90 g/mol
Exact Mass324.05
IUPAC Name2-chloro-6-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide
SMILESCc1cc(C(C)Nc2cccc(Cl)c2C(N)=S)c(C)s1
InChIInChI=1S/C15H17ClN2S2/c1-8-7-11(10(3)20-8)9(2)18-13-6-4-5-12(16)14(13)15(17)19/h4-7,9,18H,1-3H3,(H2,17,19)
InChIKeyPQOWCPCJSRLYJA-UHFFFAOYSA-N
XLogP4.83
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.90
LogP ≤ 54.83
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

3-chloro-2-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine
CID 54965062
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-difluoroaniline
CID 61076982
2-chloro-6-[1-(furan-2-yl)ethylamino]benzenecarbothioamide
CID 55079374
3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide
CID 82805024
2-chloro-6-(1-cyclopropylethylamino)benzenecarbothioamide
CID 62502790
2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-fluoroaniline
CID 43150400
2-[1-(2,4-dichlorophenyl)ethylamino]-6-fluorobenzenecarbothioamide
CID 79517110
2-chloro-6-(4-methylpentan-2-ylamino)benzenecarbothioamide
CID 62502774
3-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-methylbenzenesulfonamide
CID 60933451
4-chloro-1-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]benzene-1,2-diamine
CID 54965014
N-[(2,6-dichlorophenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine
CID 43432404
2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-nitroaniline
CID 63541187

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 2-chloro-6-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide (CID 62497175) is 2-chloro-6-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide is Cc1cc(C(C)Nc2cccc(Cl)c2C(N)=S)c(C)s1.
What is the InChIKey of 2-chloro-6-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide?
The InChIKey is PQOWCPCJSRLYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2S2/c1-8-7-11(10(3)20-8)9(2)18-13-6-4-5-12(16)14(13)15(17)19/h4-7,9,18H,1-3H3,(H2,17,19).
What are the key properties of 2-chloro-6-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide?
2-chloro-6-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide has a molecular weight of 324.90 g/mol, XLogP of 4.83, 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-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 62497175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).