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

C18H16N4O2S — CID 82558761

IUPAC2-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1ccccc1Cn1ccnc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16N4O2S/c19-18(25)16-7-2-1-5-14(16)12-21-9-8-20-17(21)11-13-4-3-6-15(10-13)22(23)24/h1-10H,11-12H2,(H2,19,25)
InChIKeyCBHIRPRFFPCDPK-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.06
Rot. Bonds6

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

2-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide (PubChem CID 82558761) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 2-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
PubChem CID82558761
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name2-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1ccccc1Cn1ccnc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H16N4O2S/c19-18(25)16-7-2-1-5-14(16)12-21-9-8-20-17(21)11-13-4-3-6-15(10-13)22(23)24/h1-10H,11-12H2,(H2,19,25)
InChIKeyCBHIRPRFFPCDPK-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

3-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82558759
2-[[2-[(4-aminophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82558661
3-[2-[(3-nitrophenyl)methyl]imidazol-1-yl]propan-1-amine
CID 82558751
2-[[2-[(4-nitrophenyl)methyl]imidazol-1-yl]methyl]phenol
CID 82560037
2-[[2-[(2-methoxyphenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82557961
methyl 2-[[2-(pyridin-3-ylmethyl)imidazol-1-yl]methyl]benzoate
CID 82560938
2-[[2-[(4-methoxyphenyl)methyl]imidazol-1-yl]methyl]benzoic acid
CID 82559982
3-[[1-[(2-methylsulfonylphenyl)methyl]imidazol-2-yl]methyl]aniline
CID 82558722
methyl 2-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]benzoate
CID 82560948
[1-[(2-fluoro-4-nitrophenyl)methyl]imidazol-2-yl]methanol
CID 166178500
2-(2-bromophenyl)-1-[(3-nitrophenyl)methyl]imidazole
CID 82562245
1-methyl-2-[(3-nitrophenyl)methyl]benzene
CID 174546856

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide?
The IUPAC name of 2-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide (CID 82558761) is 2-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide?
The canonical SMILES for 2-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide is NC(=S)c1ccccc1Cn1ccnc1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide?
The InChIKey is CBHIRPRFFPCDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c19-18(25)16-7-2-1-5-14(16)12-21-9-8-20-17(21)11-13-4-3-6-15(10-13)22(23)24/h1-10H,11-12H2,(H2,19,25).
What are the key properties of 2-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide?
2-[[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 2-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide is sourced from PubChem (CID 82558761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).