2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-prop-2-ynylpropanamide

C16H17N3OS — CID 134037680

IUPAC2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Sc1nc2ccccc2n1CC=C
InChIInChI=1S/C16H17N3OS/c1-4-10-17-15(20)12(3)21-16-18-13-8-6-7-9-14(13)19(16)11-5-2/h1,5-9,12H,2,10-11H2,3H3,(H,17,20)
InChIKeyQQAACNVUBWUAIC-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.45
Rot. Bonds6

About 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-prop-2-ynylpropanamide

2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-prop-2-ynylpropanamide (PubChem CID 134037680) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-prop-2-ynylpropanamide
PubChem CID134037680
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Sc1nc2ccccc2n1CC=C
InChIInChI=1S/C16H17N3OS/c1-4-10-17-15(20)12(3)21-16-18-13-8-6-7-9-14(13)19(16)11-5-2/h1,5-9,12H,2,10-11H2,3H3,(H,17,20)
InChIKeyQQAACNVUBWUAIC-UHFFFAOYSA-N
XLogP2.45
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-ethyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
CID 40654359
N-(ethylcarbamoyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
CID 4804927
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-prop-2-ynylacetamide
CID 40668415
N-[2-(4-methoxyphenyl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
CID 55424171
(2S)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 7751960
(2S)-N-(3-acetylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
CID 7251062
(2S)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
CID 42089259
2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 51234712
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetic acid
CID 43220154
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile
CID 84603803
(2S)-N-benzyl-2-(1-ethylbenzimidazol-2-yl)sulfanylpropanamide
CID 40633499
N-[(4-methylphenyl)methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 51234719

Frequently Asked Questions

What is the IUPAC name of 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-prop-2-ynylpropanamide?
The IUPAC name of 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-prop-2-ynylpropanamide (CID 134037680) is 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)Sc1nc2ccccc2n1CC=C.
What is the InChIKey of 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-prop-2-ynylpropanamide?
The InChIKey is QQAACNVUBWUAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-4-10-17-15(20)12(3)21-16-18-13-8-6-7-9-14(13)19(16)11-5-2/h1,5-9,12H,2,10-11H2,3H3,(H,17,20).
What are the key properties of 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-prop-2-ynylpropanamide?
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-prop-2-ynylpropanamide has a molecular weight of 299.40 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-prop-2-ynylpropanamide is sourced from PubChem (CID 134037680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).