N-(2-aminophenyl)-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide

C18H18N4OS — CID 20786043

IUPACN-(2-aminophenyl)-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide
SMILESCn1ccnc1SCc1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C18H18N4OS/c1-22-11-10-20-18(22)24-12-13-6-8-14(9-7-13)17(23)21-16-5-3-2-4-15(16)19/h2-11H,12,19H2,1H3,(H,21,23)
InChIKeyNLOXIYZJGCEROB-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.55
Rot. Bonds5

About N-(2-aminophenyl)-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide

N-(2-aminophenyl)-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide (PubChem CID 20786043) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide
PubChem CID20786043
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC NameN-(2-aminophenyl)-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide
SMILESCn1ccnc1SCc1ccc(C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C18H18N4OS/c1-22-11-10-20-18(22)24-12-13-6-8-14(9-7-13)17(23)21-16-5-3-2-4-15(16)19/h2-11H,12,19H2,1H3,(H,21,23)
InChIKeyNLOXIYZJGCEROB-UHFFFAOYSA-N
XLogP3.55
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide (CID 20786043) is N-(2-aminophenyl)-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide is Cn1ccnc1SCc1ccc(C(=O)Nc2ccccc2N)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide?
The InChIKey is NLOXIYZJGCEROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-22-11-10-20-18(22)24-12-13-6-8-14(9-7-13)17(23)21-16-5-3-2-4-15(16)19/h2-11H,12,19H2,1H3,(H,21,23).
What are the key properties of N-(2-aminophenyl)-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide?
N-(2-aminophenyl)-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide has a molecular weight of 338.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[(1-methylimidazol-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 20786043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).