2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide

C18H17N5O3S — CID 4840660

IUPAC2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc(-c3ccccc3)cn2N)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N5O3S/c1-12-7-8-14(16(9-12)23(25)26)20-17(24)11-27-18-21-15(10-22(18)19)13-5-3-2-4-6-13/h2-10H,11,19H2,1H3,(H,20,24)
InChIKeyGCVRMUJMTJKICR-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.21
Rot. Bonds6

About 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide

2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide (PubChem CID 4840660) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
PubChem CID4840660
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2nc(-c3ccccc3)cn2N)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17N5O3S/c1-12-7-8-14(16(9-12)23(25)26)20-17(24)11-27-18-21-15(10-22(18)19)13-5-3-2-4-6-13/h2-10H,11,19H2,1H3,(H,20,24)
InChIKeyGCVRMUJMTJKICR-UHFFFAOYSA-N
XLogP3.21
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-methyl-2-nitrophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7556707
2-[3-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
CID 23798506
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 41409374
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 35975970
2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(3,5-difluorophenyl)acetamide
CID 47015745
N-(4-methyl-2-nitrophenyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 35772389
N-(4-methyl-2-nitrophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
CID 5123456
2-[(5-benzhydryl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 19060717
2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
CID 3928113
2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 40709981
2-(2-aminoethylsulfanyl)-N-(4-methyl-2-nitrophenyl)acetamide
CID 84551895
2-(benzhydrylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 7778820

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide?
The IUPAC name of 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide (CID 4840660) is 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide?
The canonical SMILES for 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide is Cc1ccc(NC(=O)CSc2nc(-c3ccccc3)cn2N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide?
The InChIKey is GCVRMUJMTJKICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-12-7-8-14(16(9-12)23(25)26)20-17(24)11-27-18-21-15(10-22(18)19)13-5-3-2-4-6-13/h2-10H,11,19H2,1H3,(H,20,24).
What are the key properties of 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide?
2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide has a molecular weight of 383.43 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide is sourced from PubChem (CID 4840660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).