N,N-dimethyl-3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanamide

C12H15N3OS — CID 55206777

IUPACN,N-dimethyl-3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
SMILESCN(C)C(=O)CCn1c(=S)[nH]c2ccccc21
InChIInChI=1S/C12H15N3OS/c1-14(2)11(16)7-8-15-10-6-4-3-5-9(10)13-12(15)17/h3-6H,7-8H2,1-2H3,(H,13,17)
InChIKeyVMMNRSFAIPZIDD-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.18
Rot. Bonds3

About N,N-dimethyl-3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanamide

N,N-dimethyl-3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanamide (PubChem CID 55206777) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is N,N-dimethyl-3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN,N-dimethyl-3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
PubChem CID55206777
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC NameN,N-dimethyl-3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
SMILESCN(C)C(=O)CCn1c(=S)[nH]c2ccccc21
InChIInChI=1S/C12H15N3OS/c1-14(2)11(16)7-8-15-10-6-4-3-5-9(10)13-12(15)17/h3-6H,7-8H2,1-2H3,(H,13,17)
InChIKeyVMMNRSFAIPZIDD-UHFFFAOYSA-N
XLogP2.18
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanamide?
The IUPAC name of N,N-dimethyl-3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanamide (CID 55206777) is N,N-dimethyl-3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanamide.
What is the SMILES notation for N,N-dimethyl-3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanamide?
The canonical SMILES for N,N-dimethyl-3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanamide is CN(C)C(=O)CCn1c(=S)[nH]c2ccccc21.
What is the InChIKey of N,N-dimethyl-3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanamide?
The InChIKey is VMMNRSFAIPZIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-14(2)11(16)7-8-15-10-6-4-3-5-9(10)13-12(15)17/h3-6H,7-8H2,1-2H3,(H,13,17).
What are the key properties of N,N-dimethyl-3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanamide?
N,N-dimethyl-3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanamide has a molecular weight of 249.34 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanamide is sourced from PubChem (CID 55206777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).