N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2-methylbenzimidazol-1-yl)acetamide

C14H18N4OS — CID 43290786

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2-methylbenzimidazol-1-yl)acetamide
SMILESCc1nc2ccccc2n1CC(=O)N(C)CCC(N)=S
InChIInChI=1S/C14H18N4OS/c1-10-16-11-5-3-4-6-12(11)18(10)9-14(19)17(2)8-7-13(15)20/h3-6H,7-9H2,1-2H3,(H2,15,20)
InChIKeyIVHJNTLPSFHERQ-UHFFFAOYSA-N
MW290.39 g/mol
LogP1.48
Rot. Bonds5

About N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2-methylbenzimidazol-1-yl)acetamide

N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2-methylbenzimidazol-1-yl)acetamide (PubChem CID 43290786) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2-methylbenzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2-methylbenzimidazol-1-yl)acetamide
PubChem CID43290786
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2-methylbenzimidazol-1-yl)acetamide
SMILESCc1nc2ccccc2n1CC(=O)N(C)CCC(N)=S
InChIInChI=1S/C14H18N4OS/c1-10-16-11-5-3-4-6-12(11)18(10)9-14(19)17(2)8-7-13(15)20/h3-6H,7-9H2,1-2H3,(H2,15,20)
InChIKeyIVHJNTLPSFHERQ-UHFFFAOYSA-N
XLogP1.48
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylbenzimidazol-1-yl)butanethioamide
CID 24696929
[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]thiourea
CID 42631308
2-(2-methylbenzimidazol-1-yl)acetic acid
CID 75530217
3-[methyl-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid
CID 119232506
N-methyl-2-(2-methylbenzimidazol-1-yl)-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]acetamide
CID 97191208
N-(3-amino-3-sulfanylidenepropyl)-2-(3,5-diethylpyrazol-1-yl)-N-methylacetamide
CID 82693033
N-butyl-N-methyl-2-(2-phenylbenzimidazol-1-yl)acetamide
CID 17000570
N-butyl-2-(2-ethylbenzimidazol-1-yl)-N-methylacetamide
CID 16996476
N-methyl-3-(2-methylbenzimidazol-1-yl)-N-(2-pyridin-2-ylethyl)propanamide
CID 91648936
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-2-(2-methylbenzimidazol-1-yl)acetamide
CID 17496098
2-(2-methylbenzimidazol-1-yl)-1-(4-methylphenyl)ethanone
CID 39917000
N-cyclohexyl-N-ethyl-2-(2-methylbenzimidazol-1-yl)acetamide
CID 112781129

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2-methylbenzimidazol-1-yl)acetamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2-methylbenzimidazol-1-yl)acetamide (CID 43290786) is N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2-methylbenzimidazol-1-yl)acetamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2-methylbenzimidazol-1-yl)acetamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2-methylbenzimidazol-1-yl)acetamide is Cc1nc2ccccc2n1CC(=O)N(C)CCC(N)=S.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2-methylbenzimidazol-1-yl)acetamide?
The InChIKey is IVHJNTLPSFHERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-10-16-11-5-3-4-6-12(11)18(10)9-14(19)17(2)8-7-13(15)20/h3-6H,7-9H2,1-2H3,(H2,15,20).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2-methylbenzimidazol-1-yl)acetamide?
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2-methylbenzimidazol-1-yl)acetamide has a molecular weight of 290.39 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(2-methylbenzimidazol-1-yl)acetamide is sourced from PubChem (CID 43290786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).