(2E)-1-ethyl-N-sulfanyloxybenzimidazole-2-carboximidoyl cyanide

C11H10N4OS — CID 88578614

IUPAC(2E)-1-ethyl-N-sulfanyloxybenzimidazole-2-carboximidoyl cyanide
SMILESCCn1c(/C(C#N)=N/OS)nc2ccccc21
InChIInChI=1S/C11H10N4OS/c1-2-15-10-6-4-3-5-8(10)13-11(15)9(7-12)14-16-17/h3-6,17H,2H2,1H3/b14-9+
InChIKeyVGNBPFBXPHLOHX-NTEUORMPSA-N
MW246.30 g/mol
LogP2.15
Rot. Bonds3

About (2E)-1-ethyl-N-sulfanyloxybenzimidazole-2-carboximidoyl cyanide

(2E)-1-ethyl-N-sulfanyloxybenzimidazole-2-carboximidoyl cyanide (PubChem CID 88578614) has the molecular formula C11H10N4OS and a molecular weight of 246.30 g/mol. Its IUPAC name is (2E)-1-ethyl-N-sulfanyloxybenzimidazole-2-carboximidoyl cyanide.

Molecular Properties

Compound Name(2E)-1-ethyl-N-sulfanyloxybenzimidazole-2-carboximidoyl cyanide
PubChem CID88578614
Molecular FormulaC11H10N4OS
Molecular Weight246.30 g/mol
Exact Mass246.06
IUPAC Name(2E)-1-ethyl-N-sulfanyloxybenzimidazole-2-carboximidoyl cyanide
SMILESCCn1c(/C(C#N)=N/OS)nc2ccccc21
InChIInChI=1S/C11H10N4OS/c1-2-15-10-6-4-3-5-8(10)13-11(15)9(7-12)14-16-17/h3-6,17H,2H2,1H3/b14-9+
InChIKeyVGNBPFBXPHLOHX-NTEUORMPSA-N
XLogP2.15
TPSA63.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis(1-ethylbenzimidazol-2-yl)methanone
CID 22887473
1-(1-ethylbenzimidazol-2-yl)ethanone
CID 5149999
[[cyano-(1-phenylbenzimidazol-2-yl)methylidene]amino] methanesulfonate
CID 123337344
(1-ethylbenzimidazol-2-yl)-phenylmethanone
CID 67579558
(Z)-3-(3-ethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110537772
(Z)-2-(1-ethylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile
CID 110535164
(Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110532437
1-ethyl-2-[(E)-2-(1-ethylbenzimidazol-2-yl)ethenyl]benzimidazole;dihydrate
CID 139069013
(Z)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110534696
(Z)-2-(1-ethylbenzimidazol-2-yl)-3-(3-methoxy-2-propoxyphenyl)prop-2-enenitrile
CID 110535041
(Z)-3-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-(1-ethylbenzimidazol-2-yl)prop-2-enenitrile
CID 110530405
1-ethyl-2-hydroxysulfanylbenzimidazole
CID 143815190

Frequently Asked Questions

What is the IUPAC name of (2E)-1-ethyl-N-sulfanyloxybenzimidazole-2-carboximidoyl cyanide?
The IUPAC name of (2E)-1-ethyl-N-sulfanyloxybenzimidazole-2-carboximidoyl cyanide (CID 88578614) is (2E)-1-ethyl-N-sulfanyloxybenzimidazole-2-carboximidoyl cyanide.
What is the SMILES notation for (2E)-1-ethyl-N-sulfanyloxybenzimidazole-2-carboximidoyl cyanide?
The canonical SMILES for (2E)-1-ethyl-N-sulfanyloxybenzimidazole-2-carboximidoyl cyanide is CCn1c(/C(C#N)=N/OS)nc2ccccc21.
What is the InChIKey of (2E)-1-ethyl-N-sulfanyloxybenzimidazole-2-carboximidoyl cyanide?
The InChIKey is VGNBPFBXPHLOHX-NTEUORMPSA-N. The full InChI is InChI=1S/C11H10N4OS/c1-2-15-10-6-4-3-5-8(10)13-11(15)9(7-12)14-16-17/h3-6,17H,2H2,1H3/b14-9+.
What are the key properties of (2E)-1-ethyl-N-sulfanyloxybenzimidazole-2-carboximidoyl cyanide?
(2E)-1-ethyl-N-sulfanyloxybenzimidazole-2-carboximidoyl cyanide has a molecular weight of 246.30 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-ethyl-N-sulfanyloxybenzimidazole-2-carboximidoyl cyanide is sourced from PubChem (CID 88578614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).