3-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide

C18H16N4O2S — CID 82558759

IUPAC3-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(Cn2ccnc2Cc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H16N4O2S/c19-18(25)15-5-1-4-14(9-15)12-21-8-7-20-17(21)11-13-3-2-6-16(10-13)22(23)24/h1-10H,11-12H2,(H2,19,25)
InChIKeyRTZULIYFXZHKNQ-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.06
Rot. Bonds6

About 3-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide

3-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide (PubChem CID 82558759) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 3-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
PubChem CID82558759
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name3-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(Cn2ccnc2Cc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H16N4O2S/c19-18(25)15-5-1-4-14(9-15)12-21-8-7-20-17(21)11-13-3-2-6-16(10-13)22(23)24/h1-10H,11-12H2,(H2,19,25)
InChIKeyRTZULIYFXZHKNQ-UHFFFAOYSA-N
XLogP3.06
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82558761
3-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]propan-1-amine
CID 82558751
3-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]benzoic acid
CID 82559941
3-[[2-(4-nitrophenyl)imidazol-1-yl]methyl]benzoic acid
CID 82560637
2-[[2-[(4-nitrophenyl)methyl]imidazol-1-yl]methyl]phenol
CID 82560037
2-(2-bromophenyl)-1-[(3-nitrophenyl)methyl]imidazole
CID 82562245
3-[[2-(3-chlorophenyl)imidazol-1-yl]methyl]benzenecarbothioamide
CID 82559182
5-nitro-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 34349709
[3-[[2-[(3-bromophenyl)methyl]imidazol-1-yl]methyl]phenyl]methanamine
CID 82558173
3-[[2-(1,3-thiazol-2-ylmethyl)imidazol-1-yl]methyl]benzenecarboximidamide
CID 82558265
3-[[2-[(2-chlorophenyl)methyl]imidazol-1-yl]methyl]benzoic acid
CID 82560021
3-[(4,5-dimethylimidazol-1-yl)methyl]benzenecarbothioamide
CID 62351814

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide?
The IUPAC name of 3-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide (CID 82558759) is 3-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide?
The canonical SMILES for 3-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide is NC(=S)c1cccc(Cn2ccnc2Cc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide?
The InChIKey is RTZULIYFXZHKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c19-18(25)15-5-1-4-14(9-15)12-21-8-7-20-17(21)11-13-3-2-6-16(10-13)22(23)24/h1-10H,11-12H2,(H2,19,25).
What are the key properties of 3-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide?
3-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide has a molecular weight of 352.42 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide is sourced from PubChem (CID 82558759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).