N-[2-(1-methylimidazol-2-yl)ethyl]-3-sulfanylbenzamide

C13H15N3OS — CID 107027461

IUPACN-[2-(1-methylimidazol-2-yl)ethyl]-3-sulfanylbenzamide
SMILESCn1ccnc1CCNC(=O)c1cccc(S)c1
InChIInChI=1S/C13H15N3OS/c1-16-8-7-14-12(16)5-6-15-13(17)10-3-2-4-11(18)9-10/h2-4,7-9,18H,5-6H2,1H3,(H,15,17)
InChIKeyJGIDLTFUYWCJKQ-UHFFFAOYSA-N
MW261.35 g/mol
LogP1.68
Rot. Bonds4

About N-[2-(1-methylimidazol-2-yl)ethyl]-3-sulfanylbenzamide

N-[2-(1-methylimidazol-2-yl)ethyl]-3-sulfanylbenzamide (PubChem CID 107027461) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is N-[2-(1-methylimidazol-2-yl)ethyl]-3-sulfanylbenzamide.

Molecular Properties

Compound NameN-[2-(1-methylimidazol-2-yl)ethyl]-3-sulfanylbenzamide
PubChem CID107027461
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC NameN-[2-(1-methylimidazol-2-yl)ethyl]-3-sulfanylbenzamide
SMILESCn1ccnc1CCNC(=O)c1cccc(S)c1
InChIInChI=1S/C13H15N3OS/c1-16-8-7-14-12(16)5-6-15-13(17)10-3-2-4-11(18)9-10/h2-4,7-9,18H,5-6H2,1H3,(H,15,17)
InChIKeyJGIDLTFUYWCJKQ-UHFFFAOYSA-N
XLogP1.68
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-N-[2-(1-methylimidazol-2-yl)ethyl]pyridine-4-carboxamide
CID 61217931
5-bromo-N-[2-(1-methylimidazol-2-yl)ethyl]thiophene-3-carboxamide
CID 61211107
2-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide
CID 61215487
4,6-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]pyrimidine-5-carboxamide
CID 122555866
4-amino-N-[2-(1-methylimidazol-2-yl)ethyl]-3-nitrobenzamide
CID 62186633
2-(2-fluorophenyl)-N-[2-(1-methylimidazol-2-yl)ethyl]acetamide
CID 110476005
4-(4,6-dimethoxypyrimidin-2-yl)-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide
CID 118771709
5-chloro-6-hydrazinyl-N-[2-(1-methylimidazol-2-yl)ethyl]pyridine-3-carboxamide
CID 62248435
2-(ethylamino)-3-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide
CID 62661928
5-chloro-2-iodo-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide
CID 113228022
3-cyano-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 55168275
2-ethylsulfonyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide
CID 51102554

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylimidazol-2-yl)ethyl]-3-sulfanylbenzamide?
The IUPAC name of N-[2-(1-methylimidazol-2-yl)ethyl]-3-sulfanylbenzamide (CID 107027461) is N-[2-(1-methylimidazol-2-yl)ethyl]-3-sulfanylbenzamide.
What is the SMILES notation for N-[2-(1-methylimidazol-2-yl)ethyl]-3-sulfanylbenzamide?
The canonical SMILES for N-[2-(1-methylimidazol-2-yl)ethyl]-3-sulfanylbenzamide is Cn1ccnc1CCNC(=O)c1cccc(S)c1.
What is the InChIKey of N-[2-(1-methylimidazol-2-yl)ethyl]-3-sulfanylbenzamide?
The InChIKey is JGIDLTFUYWCJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-16-8-7-14-12(16)5-6-15-13(17)10-3-2-4-11(18)9-10/h2-4,7-9,18H,5-6H2,1H3,(H,15,17).
What are the key properties of N-[2-(1-methylimidazol-2-yl)ethyl]-3-sulfanylbenzamide?
N-[2-(1-methylimidazol-2-yl)ethyl]-3-sulfanylbenzamide has a molecular weight of 261.35 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylimidazol-2-yl)ethyl]-3-sulfanylbenzamide is sourced from PubChem (CID 107027461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).