2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile

C13H13N3S — CID 84603803

IUPAC2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile
SMILESC=CCn1c(SC(C)C#N)nc2ccccc21
InChIInChI=1S/C13H13N3S/c1-3-8-16-12-7-5-4-6-11(12)15-13(16)17-10(2)9-14/h3-7,10H,1,8H2,2H3
InChIKeyZTWNDFBOKNELIO-UHFFFAOYSA-N
MW243.34 g/mol
LogP3.23
Rot. Bonds4

About 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile

2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile (PubChem CID 84603803) has the molecular formula C13H13N3S and a molecular weight of 243.34 g/mol. Its IUPAC name is 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile.

Molecular Properties

Compound Name2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile
PubChem CID84603803
Molecular FormulaC13H13N3S
Molecular Weight243.34 g/mol
Exact Mass243.08
IUPAC Name2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile
SMILESC=CCn1c(SC(C)C#N)nc2ccccc21
InChIInChI=1S/C13H13N3S/c1-3-8-16-12-7-5-4-6-11(12)15-13(16)17-10(2)9-14/h3-7,10H,1,8H2,2H3
InChIKeyZTWNDFBOKNELIO-UHFFFAOYSA-N
XLogP3.23
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 23539
CID 23539
CID 595193
CID 595193
CID 415665
CID 415665
CID 606669
CID 606669
CID 135531459
CID 135531459
CID 74187
CID 74187
CID 485094
CID 485094
CID 3920849
CID 3920849
CID 1605100
CID 1605100
CID 312693
CID 312693
CID 380631
CID 380631
CID 199168
CID 199168

Frequently Asked Questions

What is the IUPAC name of 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile?
The IUPAC name of 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile (CID 84603803) is 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile.
What is the SMILES notation for 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile?
The canonical SMILES for 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile is C=CCn1c(SC(C)C#N)nc2ccccc21.
What is the InChIKey of 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile?
The InChIKey is ZTWNDFBOKNELIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c1-3-8-16-12-7-5-4-6-11(12)15-13(16)17-10(2)9-14/h3-7,10H,1,8H2,2H3.
What are the key properties of 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile?
2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile has a molecular weight of 243.34 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylpropanenitrile is sourced from PubChem (CID 84603803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).