3-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide

C13H16ClN3OS — CID 106276664

IUPAC3-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)Cn1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C13H16ClN3OS/c1-13(2,11(18)15-3)7-17-10-8(14)5-4-6-9(10)16-12(17)19/h4-6H,7H2,1-3H3,(H,15,18)(H,16,19)
InChIKeyPXIFXNXIZVPBRJ-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.12
Rot. Bonds3

About 3-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide

3-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide (PubChem CID 106276664) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is 3-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide.

Molecular Properties

Compound Name3-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide
PubChem CID106276664
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC Name3-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)Cn1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C13H16ClN3OS/c1-13(2,11(18)15-3)7-17-10-8(14)5-4-6-9(10)16-12(17)19/h4-6H,7H2,1-3H3,(H,15,18)(H,16,19)
InChIKeyPXIFXNXIZVPBRJ-UHFFFAOYSA-N
XLogP3.12
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.12
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-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
CID 43659950
2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
CID 43659819
2-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide
CID 54950587
4-chloro-3-[(2-ethylphenyl)methyl]-1H-benzimidazole-2-thione
CID 64695746
ethyl 4-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
CID 64580685
3-(5-fluoro-6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide
CID 106276676
3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,2,2-trimethylpropanamide
CID 106278961
4-chloro-3-(2-cyclopentylethyl)-1H-benzimidazole-2-thione
CID 55222052
4-chloro-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione
CID 43660096
4-chloro-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 82873820
3-(6,7-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-2,2-dimethylpropanamide
CID 106276526
N,2,2-trimethyl-3-(3-pyridin-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)propanamide
CID 106276432

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide?
The IUPAC name of 3-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide (CID 106276664) is 3-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide.
What is the SMILES notation for 3-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide?
The canonical SMILES for 3-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide is CNC(=O)C(C)(C)Cn1c(=S)[nH]c2cccc(Cl)c21.
What is the InChIKey of 3-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide?
The InChIKey is PXIFXNXIZVPBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-13(2,11(18)15-3)7-17-10-8(14)5-4-6-9(10)16-12(17)19/h4-6H,7H2,1-3H3,(H,15,18)(H,16,19).
What are the key properties of 3-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide?
3-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide has a molecular weight of 297.81 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,2,2-trimethylpropanamide is sourced from PubChem (CID 106276664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).