3-bromo-4-[(4-methylthiophen-3-yl)methylamino]benzenecarbothioamide

C13H13BrN2S2 — CID 82804567

IUPAC3-bromo-4-[(4-methylthiophen-3-yl)methylamino]benzenecarbothioamide
SMILESCc1cscc1CNc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C13H13BrN2S2/c1-8-6-18-7-10(8)5-16-12-3-2-9(13(15)17)4-11(12)14/h2-4,6-7,16H,5H2,1H3,(H2,15,17)
InChIKeyQFKFPXDGFAOGMJ-UHFFFAOYSA-N
MW341.30 g/mol
LogP4.07
Rot. Bonds4

About 3-bromo-4-[(4-methylthiophen-3-yl)methylamino]benzenecarbothioamide

3-bromo-4-[(4-methylthiophen-3-yl)methylamino]benzenecarbothioamide (PubChem CID 82804567) has the molecular formula C13H13BrN2S2 and a molecular weight of 341.30 g/mol. Its IUPAC name is 3-bromo-4-[(4-methylthiophen-3-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[(4-methylthiophen-3-yl)methylamino]benzenecarbothioamide
PubChem CID82804567
Molecular FormulaC13H13BrN2S2
Molecular Weight341.30 g/mol
Exact Mass339.97
IUPAC Name3-bromo-4-[(4-methylthiophen-3-yl)methylamino]benzenecarbothioamide
SMILESCc1cscc1CNc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C13H13BrN2S2/c1-8-6-18-7-10(8)5-16-12-3-2-9(13(15)17)4-11(12)14/h2-4,6-7,16H,5H2,1H3,(H2,15,17)
InChIKeyQFKFPXDGFAOGMJ-UHFFFAOYSA-N
XLogP4.07
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.30
LogP ≤ 54.07
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-bromo-4-[(4-fluoro-3,5-dimethylphenyl)methylamino]benzenecarbothioamide
CID 82786519
3-bromo-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 82805271
3-(2-bromo-4-carbamothioylanilino)propanamide
CID 82804027
ethyl 2-(2-bromo-4-carbamothioylanilino)acetate
CID 82805016
3-bromo-4-(methylamino)benzenecarbothioamide
CID 82804993
5-bromo-2-[(4-methylthiophen-3-yl)methylamino]benzoic acid
CID 114895904
3-bromo-4-(5-bromo-2-methylanilino)benzenecarbothioamide
CID 82805015
3-bromo-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide
CID 106418110
3-bromo-4-(pyridin-2-ylmethylamino)benzenecarbothioamide
CID 82804317
3-bromo-4-(cyclopentylmethylamino)benzenecarbothioamide
CID 82805006
3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 106303033
3-bromo-4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
CID 82804459

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-methylthiophen-3-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[(4-methylthiophen-3-yl)methylamino]benzenecarbothioamide (CID 82804567) is 3-bromo-4-[(4-methylthiophen-3-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[(4-methylthiophen-3-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[(4-methylthiophen-3-yl)methylamino]benzenecarbothioamide is Cc1cscc1CNc1ccc(C(N)=S)cc1Br.
What is the InChIKey of 3-bromo-4-[(4-methylthiophen-3-yl)methylamino]benzenecarbothioamide?
The InChIKey is QFKFPXDGFAOGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2S2/c1-8-6-18-7-10(8)5-16-12-3-2-9(13(15)17)4-11(12)14/h2-4,6-7,16H,5H2,1H3,(H2,15,17).
What are the key properties of 3-bromo-4-[(4-methylthiophen-3-yl)methylamino]benzenecarbothioamide?
3-bromo-4-[(4-methylthiophen-3-yl)methylamino]benzenecarbothioamide has a molecular weight of 341.30 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-methylthiophen-3-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 82804567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).