4-chloro-2-[(4,5-dimethylthiophen-2-yl)methylamino]benzenecarbothioamide

C14H15ClN2S2 — CID 65243824

IUPAC4-chloro-2-[(4,5-dimethylthiophen-2-yl)methylamino]benzenecarbothioamide
SMILESCc1cc(CNc2cc(Cl)ccc2C(N)=S)sc1C
InChIInChI=1S/C14H15ClN2S2/c1-8-5-11(19-9(8)2)7-17-13-6-10(15)3-4-12(13)14(16)18/h3-6,17H,7H2,1-2H3,(H2,16,18)
InChIKeySNVRTIJSWRRKDQ-UHFFFAOYSA-N
MW310.88 g/mol
LogP4.26
Rot. Bonds4

About 4-chloro-2-[(4,5-dimethylthiophen-2-yl)methylamino]benzenecarbothioamide

4-chloro-2-[(4,5-dimethylthiophen-2-yl)methylamino]benzenecarbothioamide (PubChem CID 65243824) has the molecular formula C14H15ClN2S2 and a molecular weight of 310.88 g/mol. Its IUPAC name is 4-chloro-2-[(4,5-dimethylthiophen-2-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-[(4,5-dimethylthiophen-2-yl)methylamino]benzenecarbothioamide
PubChem CID65243824
Molecular FormulaC14H15ClN2S2
Molecular Weight310.88 g/mol
Exact Mass310.04
IUPAC Name4-chloro-2-[(4,5-dimethylthiophen-2-yl)methylamino]benzenecarbothioamide
SMILESCc1cc(CNc2cc(Cl)ccc2C(N)=S)sc1C
InChIInChI=1S/C14H15ClN2S2/c1-8-5-11(19-9(8)2)7-17-13-6-10(15)3-4-12(13)14(16)18/h3-6,17H,7H2,1-2H3,(H2,16,18)
InChIKeySNVRTIJSWRRKDQ-UHFFFAOYSA-N
XLogP4.26
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.88
LogP ≤ 54.26
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-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63082011
4-chloro-2-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 55204625
4-[(4,5-dimethylthiophen-2-yl)methylamino]-3,5-difluorobenzenecarbothioamide
CID 81286853
2-(2-carbamothioyl-5-chloroanilino)acetamide
CID 63083530
2-[(4-bromophenyl)methylamino]-4-chlorobenzenecarbothioamide
CID 63082341
4-chloro-2-(3-methylbutylamino)benzenecarbothioamide
CID 63083542
5-chloro-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenecarbothioamide
CID 62493698
4-chloro-2-[[2-(dimethylamino)-2-methylpropyl]amino]benzenecarbothioamide
CID 63093509
5-[(4,5-dimethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide
CID 113320967
2-N-[(4,5-dimethylthiophen-2-yl)methyl]benzene-1,2-diamine
CID 65246171
3-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methylbenzene-1,3-diamine
CID 65246174
1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-fluorobenzene-1,4-diamine
CID 65246274

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4,5-dimethylthiophen-2-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 4-chloro-2-[(4,5-dimethylthiophen-2-yl)methylamino]benzenecarbothioamide (CID 65243824) is 4-chloro-2-[(4,5-dimethylthiophen-2-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-[(4,5-dimethylthiophen-2-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-[(4,5-dimethylthiophen-2-yl)methylamino]benzenecarbothioamide is Cc1cc(CNc2cc(Cl)ccc2C(N)=S)sc1C.
What is the InChIKey of 4-chloro-2-[(4,5-dimethylthiophen-2-yl)methylamino]benzenecarbothioamide?
The InChIKey is SNVRTIJSWRRKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2S2/c1-8-5-11(19-9(8)2)7-17-13-6-10(15)3-4-12(13)14(16)18/h3-6,17H,7H2,1-2H3,(H2,16,18).
What are the key properties of 4-chloro-2-[(4,5-dimethylthiophen-2-yl)methylamino]benzenecarbothioamide?
4-chloro-2-[(4,5-dimethylthiophen-2-yl)methylamino]benzenecarbothioamide has a molecular weight of 310.88 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4,5-dimethylthiophen-2-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 65243824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).