2-[[2-[(4-aminophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide

C18H18N4S — CID 82558661

IUPAC2-[[2-[(4-aminophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1ccccc1Cn1ccnc1Cc1ccc(N)cc1
InChIInChI=1S/C18H18N4S/c19-15-7-5-13(6-8-15)11-17-21-9-10-22(17)12-14-3-1-2-4-16(14)18(20)23/h1-10H,11-12,19H2,(H2,20,23)
InChIKeyKPRNACOOKMXHKQ-UHFFFAOYSA-N
MW322.44 g/mol
LogP2.74
Rot. Bonds5

About 2-[[2-[(4-aminophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide

2-[[2-[(4-aminophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide (PubChem CID 82558661) has the molecular formula C18H18N4S and a molecular weight of 322.44 g/mol. Its IUPAC name is 2-[[2-[(4-aminophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[[2-[(4-aminophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
PubChem CID82558661
Molecular FormulaC18H18N4S
Molecular Weight322.44 g/mol
Exact Mass322.13
IUPAC Name2-[[2-[(4-aminophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
SMILESNC(=S)c1ccccc1Cn1ccnc1Cc1ccc(N)cc1
InChIInChI=1S/C18H18N4S/c19-15-7-5-13(6-8-15)11-17-21-9-10-22(17)12-14-3-1-2-4-16(14)18(20)23/h1-10H,11-12,19H2,(H2,20,23)
InChIKeyKPRNACOOKMXHKQ-UHFFFAOYSA-N
XLogP2.74
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(2-methoxyphenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82557961
2-[[2-[(3-nitrophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82558761
2-[[2-(2-morpholin-4-ylethyl)imidazol-1-yl]methyl]benzenecarbothioamide
CID 82558301
4-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]aniline
CID 82557919
2-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]phenol
CID 82559937
2-[[2-[(4-methoxyphenyl)methyl]imidazol-1-yl]methyl]benzoic acid
CID 82559982
2-[[2-[[4-(dimethylamino)phenyl]methyl]imidazol-1-yl]methyl]benzoic acid
CID 82560231
methyl 2-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]benzoate
CID 82560948
4-[[1-[[3-(aminomethyl)phenyl]methyl]imidazol-2-yl]methyl]aniline
CID 82558654
2-[[2-[(4-methoxyphenyl)methyl]imidazol-1-yl]methyl]aniline
CID 82557938
4-[[1-[(1-phenylpyrazol-4-yl)methyl]imidazol-2-yl]methyl]aniline
CID 82558636
2-[(2-pyridin-3-ylimidazol-1-yl)methyl]benzenecarbothioamide
CID 82558948

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-aminophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide?
The IUPAC name of 2-[[2-[(4-aminophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide (CID 82558661) is 2-[[2-[(4-aminophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[[2-[(4-aminophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide?
The canonical SMILES for 2-[[2-[(4-aminophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide is NC(=S)c1ccccc1Cn1ccnc1Cc1ccc(N)cc1.
What is the InChIKey of 2-[[2-[(4-aminophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide?
The InChIKey is KPRNACOOKMXHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4S/c19-15-7-5-13(6-8-15)11-17-21-9-10-22(17)12-14-3-1-2-4-16(14)18(20)23/h1-10H,11-12,19H2,(H2,20,23).
What are the key properties of 2-[[2-[(4-aminophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide?
2-[[2-[(4-aminophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide has a molecular weight of 322.44 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-aminophenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide is sourced from PubChem (CID 82558661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).