2-amino-6,7-difluoro-N-(4-fluoro-3-methylphenyl)-3H-benzimidazole-4-carbothioamide

C15H11F3N4S — CID 145190772

IUPAC2-amino-6,7-difluoro-N-(4-fluoro-3-methylphenyl)-3H-benzimidazole-4-carbothioamide
SMILESCc1cc(NC(=S)c2cc(F)c(F)c3nc(N)[nH]c23)ccc1F
InChIInChI=1S/C15H11F3N4S/c1-6-4-7(2-3-9(6)16)20-14(23)8-5-10(17)11(18)13-12(8)21-15(19)22-13/h2-5H,1H3,(H,20,23)(H3,19,21,22)
InChIKeyUINMHFLJKMMLEG-UHFFFAOYSA-N
MW336.34 g/mol
LogP3.66
Rot. Bonds2

About 2-amino-6,7-difluoro-N-(4-fluoro-3-methylphenyl)-3H-benzimidazole-4-carbothioamide

2-amino-6,7-difluoro-N-(4-fluoro-3-methylphenyl)-3H-benzimidazole-4-carbothioamide (PubChem CID 145190772) has the molecular formula C15H11F3N4S and a molecular weight of 336.34 g/mol. Its IUPAC name is 2-amino-6,7-difluoro-N-(4-fluoro-3-methylphenyl)-3H-benzimidazole-4-carbothioamide.

Molecular Properties

Compound Name2-amino-6,7-difluoro-N-(4-fluoro-3-methylphenyl)-3H-benzimidazole-4-carbothioamide
PubChem CID145190772
Molecular FormulaC15H11F3N4S
Molecular Weight336.34 g/mol
Exact Mass336.07
IUPAC Name2-amino-6,7-difluoro-N-(4-fluoro-3-methylphenyl)-3H-benzimidazole-4-carbothioamide
SMILESCc1cc(NC(=S)c2cc(F)c(F)c3nc(N)[nH]c23)ccc1F
InChIInChI=1S/C15H11F3N4S/c1-6-4-7(2-3-9(6)16)20-14(23)8-5-10(17)11(18)13-12(8)21-15(19)22-13/h2-5H,1H3,(H,20,23)(H3,19,21,22)
InChIKeyUINMHFLJKMMLEG-UHFFFAOYSA-N
XLogP3.66
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(4-fluoro-3-methylphenyl)thiourea
CID 53365062
N-(3-chloro-4-fluorophenyl)-6,7-difluoro-2-[2-tri(propan-2-yl)silyloxyethyl]-3H-benzimidazole-4-carbothioamide
CID 140752387
2-amino-5-(4-fluoro-3-methylanilino)benzamide
CID 62814148
1-(4-fluoro-3-methylphenyl)-3-(4-methylphenyl)thiourea
CID 53488583
N-(4-fluoro-3-methylphenyl)-2,2-dimethylpropanamide
CID 63235993
1-(4-fluoro-3-methylphenyl)-3-(4-iodophenyl)thiourea
CID 53365050
N-(4-fluoro-3-methylphenyl)-2-hydrazinyl-2-oxoacetamide
CID 62813947
5-amino-N-(4-fluoro-3-methylphenyl)-2-methylpyridine-3-carboxamide
CID 62811391
2-amino-N-(4-fluoro-3-methylphenyl)-1,3-thiazole-4-carboxamide
CID 55119460
4-amino-2-(dimethylamino)-N-(4-fluoro-3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 116665584
1-ethyl-3-(4-fluoro-3-methylphenyl)thiourea
CID 115610649
(2S)-2-amino-N-(4-fluoro-3-methylphenyl)propanamide
CID 62813030

Frequently Asked Questions

What is the IUPAC name of 2-amino-6,7-difluoro-N-(4-fluoro-3-methylphenyl)-3H-benzimidazole-4-carbothioamide?
The IUPAC name of 2-amino-6,7-difluoro-N-(4-fluoro-3-methylphenyl)-3H-benzimidazole-4-carbothioamide (CID 145190772) is 2-amino-6,7-difluoro-N-(4-fluoro-3-methylphenyl)-3H-benzimidazole-4-carbothioamide.
What is the SMILES notation for 2-amino-6,7-difluoro-N-(4-fluoro-3-methylphenyl)-3H-benzimidazole-4-carbothioamide?
The canonical SMILES for 2-amino-6,7-difluoro-N-(4-fluoro-3-methylphenyl)-3H-benzimidazole-4-carbothioamide is Cc1cc(NC(=S)c2cc(F)c(F)c3nc(N)[nH]c23)ccc1F.
What is the InChIKey of 2-amino-6,7-difluoro-N-(4-fluoro-3-methylphenyl)-3H-benzimidazole-4-carbothioamide?
The InChIKey is UINMHFLJKMMLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4S/c1-6-4-7(2-3-9(6)16)20-14(23)8-5-10(17)11(18)13-12(8)21-15(19)22-13/h2-5H,1H3,(H,20,23)(H3,19,21,22).
What are the key properties of 2-amino-6,7-difluoro-N-(4-fluoro-3-methylphenyl)-3H-benzimidazole-4-carbothioamide?
2-amino-6,7-difluoro-N-(4-fluoro-3-methylphenyl)-3H-benzimidazole-4-carbothioamide has a molecular weight of 336.34 g/mol, XLogP of 3.66, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6,7-difluoro-N-(4-fluoro-3-methylphenyl)-3H-benzimidazole-4-carbothioamide is sourced from PubChem (CID 145190772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).