N-(ethylcarbamoyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide

C16H20N4O2S — CID 4804927

IUPACN-(ethylcarbamoyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
SMILESC=CCn1c(SC(C)C(=O)NC(=O)NCC)nc2ccccc21
InChIInChI=1S/C16H20N4O2S/c1-4-10-20-13-9-7-6-8-12(13)18-16(20)23-11(3)14(21)19-15(22)17-5-2/h4,6-9,11H,1,5,10H2,2-3H3,(H2,17,19,21,22)
InChIKeyUKEHKYSBCYQLDP-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.55
Rot. Bonds6

About N-(ethylcarbamoyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide

N-(ethylcarbamoyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide (PubChem CID 4804927) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is N-(ethylcarbamoyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(ethylcarbamoyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
PubChem CID4804927
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC NameN-(ethylcarbamoyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
SMILESC=CCn1c(SC(C)C(=O)NC(=O)NCC)nc2ccccc21
InChIInChI=1S/C16H20N4O2S/c1-4-10-20-13-9-7-6-8-12(13)18-16(20)23-11(3)14(21)19-15(22)17-5-2/h4,6-9,11H,1,5,10H2,2-3H3,(H2,17,19,21,22)
InChIKeyUKEHKYSBCYQLDP-UHFFFAOYSA-N
XLogP2.55
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-ethyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
CID 40654359
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-prop-2-ynylpropanamide
CID 134037680
(2R)-N-(ethylcarbamoyl)-2-(4-oxo-3-prop-2-enylthieno[3,2-d]pyrimidin-2-yl)sulfanylpropanamide
CID 40880461
N-(ethylcarbamoyl)-2-(1-phenylbenzimidazol-2-yl)sulfanylpropanamide
CID 4814960
(2S)-N-(ethylcarbamoyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2638972
N-[2-(4-methoxyphenyl)ethyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
CID 55424171
(2S)-N-(3-acetylphenyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
CID 7251062
N-ethyl-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518005
(2S)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 7751960
(2S)-N-[4-(propan-2-ylsulfamoyl)phenyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide
CID 42089259
N-(ethylcarbamoyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 42970606
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(ethylcarbamoyl)propanamide
CID 2638542

Frequently Asked Questions

What is the IUPAC name of N-(ethylcarbamoyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide?
The IUPAC name of N-(ethylcarbamoyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide (CID 4804927) is N-(ethylcarbamoyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(ethylcarbamoyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(ethylcarbamoyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide is C=CCn1c(SC(C)C(=O)NC(=O)NCC)nc2ccccc21.
What is the InChIKey of N-(ethylcarbamoyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide?
The InChIKey is UKEHKYSBCYQLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c1-4-10-20-13-9-7-6-8-12(13)18-16(20)23-11(3)14(21)19-15(22)17-5-2/h4,6-9,11H,1,5,10H2,2-3H3,(H2,17,19,21,22).
What are the key properties of N-(ethylcarbamoyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide?
N-(ethylcarbamoyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide has a molecular weight of 332.43 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(ethylcarbamoyl)-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanamide is sourced from PubChem (CID 4804927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).