N-[(4-phenylimidazol-1-yl)methyl]benzenecarbothioamide

C17H15N3S — CID 58171120

IUPACN-[(4-phenylimidazol-1-yl)methyl]benzenecarbothioamide
SMILESS=C(NCn1cnc(-c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C17H15N3S/c21-17(15-9-5-2-6-10-15)19-13-20-11-16(18-12-20)14-7-3-1-4-8-14/h1-12H,13H2,(H,19,21)
InChIKeyLUDXXVZZCXXUDD-UHFFFAOYSA-N
MW293.40 g/mol
LogP3.47
Rot. Bonds4

About N-[(4-phenylimidazol-1-yl)methyl]benzenecarbothioamide

N-[(4-phenylimidazol-1-yl)methyl]benzenecarbothioamide (PubChem CID 58171120) has the molecular formula C17H15N3S and a molecular weight of 293.40 g/mol. Its IUPAC name is N-[(4-phenylimidazol-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound NameN-[(4-phenylimidazol-1-yl)methyl]benzenecarbothioamide
PubChem CID58171120
Molecular FormulaC17H15N3S
Molecular Weight293.40 g/mol
Exact Mass293.10
IUPAC NameN-[(4-phenylimidazol-1-yl)methyl]benzenecarbothioamide
SMILESS=C(NCn1cnc(-c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C17H15N3S/c21-17(15-9-5-2-6-10-15)19-13-20-11-16(18-12-20)14-7-3-1-4-8-14/h1-12H,13H2,(H,19,21)
InChIKeyLUDXXVZZCXXUDD-UHFFFAOYSA-N
XLogP3.47
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-phenylimidazol-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of N-[(4-phenylimidazol-1-yl)methyl]benzenecarbothioamide (CID 58171120) is N-[(4-phenylimidazol-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for N-[(4-phenylimidazol-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for N-[(4-phenylimidazol-1-yl)methyl]benzenecarbothioamide is S=C(NCn1cnc(-c2ccccc2)c1)c1ccccc1.
What is the InChIKey of N-[(4-phenylimidazol-1-yl)methyl]benzenecarbothioamide?
The InChIKey is LUDXXVZZCXXUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3S/c21-17(15-9-5-2-6-10-15)19-13-20-11-16(18-12-20)14-7-3-1-4-8-14/h1-12H,13H2,(H,19,21).
What are the key properties of N-[(4-phenylimidazol-1-yl)methyl]benzenecarbothioamide?
N-[(4-phenylimidazol-1-yl)methyl]benzenecarbothioamide has a molecular weight of 293.40 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenylimidazol-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 58171120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).