4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,3-difluorobenzenecarbothioamide

C13H11ClF2N2S2 — CID 107934643

IUPAC4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,3-difluorobenzenecarbothioamide
SMILESCN(Cc1ccc(Cl)s1)c1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C13H11ClF2N2S2/c1-18(6-7-2-5-10(14)20-7)9-4-3-8(13(17)19)11(15)12(9)16/h2-5H,6H2,1H3,(H2,17,19)
InChIKeySUTRWCWIHJVKMM-UHFFFAOYSA-N
MW332.83 g/mol
LogP3.95
Rot. Bonds4

About 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,3-difluorobenzenecarbothioamide

4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,3-difluorobenzenecarbothioamide (PubChem CID 107934643) has the molecular formula C13H11ClF2N2S2 and a molecular weight of 332.83 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,3-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,3-difluorobenzenecarbothioamide
PubChem CID107934643
Molecular FormulaC13H11ClF2N2S2
Molecular Weight332.83 g/mol
Exact Mass332.00
IUPAC Name4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,3-difluorobenzenecarbothioamide
SMILESCN(Cc1ccc(Cl)s1)c1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C13H11ClF2N2S2/c1-18(6-7-2-5-10(14)20-7)9-4-3-8(13(17)19)11(15)12(9)16/h2-5H,6H2,1H3,(H2,17,19)
InChIKeySUTRWCWIHJVKMM-UHFFFAOYSA-N
XLogP3.95
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-fluorobenzenecarboximidamide
CID 107536381
4-[ethyl(methyl)amino]-2,3-difluorobenzenecarbothioamide
CID 107934512
5-amino-2-[(5-chlorothiophen-2-yl)methyl-methylamino]benzamide
CID 61438183
(1R)-1-[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-5-fluorophenyl]ethanol
CID 78940158
[4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-fluorophenyl]methanol
CID 61442535
1-N-[(5-chlorothiophen-2-yl)methyl]-1-N-methyl-2-(trifluoromethyl)benzene-1,4-diamine
CID 61438246
2,3-difluoro-4-[3-hydroxypropyl(methyl)amino]benzenecarbothioamide
CID 114230224
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 61442073
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107929819
5-chloro-2-[(5-chlorothiophen-2-yl)methyl-methylamino]benzenecarboximidamide
CID 62494096
6-[(5-chlorothiophen-2-yl)methyl-methylamino]pyridine-3-carbothioamide
CID 61442067
4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-2-methoxybenzenecarbothioamide
CID 106788790

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,3-difluorobenzenecarbothioamide?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,3-difluorobenzenecarbothioamide (CID 107934643) is 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,3-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,3-difluorobenzenecarbothioamide?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,3-difluorobenzenecarbothioamide is CN(Cc1ccc(Cl)s1)c1ccc(C(N)=S)c(F)c1F.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,3-difluorobenzenecarbothioamide?
The InChIKey is SUTRWCWIHJVKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N2S2/c1-18(6-7-2-5-10(14)20-7)9-4-3-8(13(17)19)11(15)12(9)16/h2-5H,6H2,1H3,(H2,17,19).
What are the key properties of 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,3-difluorobenzenecarbothioamide?
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,3-difluorobenzenecarbothioamide has a molecular weight of 332.83 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methyl-methylamino]-2,3-difluorobenzenecarbothioamide is sourced from PubChem (CID 107934643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).