N-[(4-bromophenyl)methyl]-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide

C16H19BrN4S — CID 10714725

IUPACN-[(4-bromophenyl)methyl]-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide
SMILESS=C(NCc1ccc(Br)cc1)N1CCC(c2cnc[nH]2)CC1
InChIInChI=1S/C16H19BrN4S/c17-14-3-1-12(2-4-14)9-19-16(22)21-7-5-13(6-8-21)15-10-18-11-20-15/h1-4,10-11,13H,5-9H2,(H,18,20)(H,19,22)
InChIKeyMGQUQHCFLUKBTM-UHFFFAOYSA-N
MW379.33 g/mol
LogP3.43
Rot. Bonds3

About N-[(4-bromophenyl)methyl]-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide

N-[(4-bromophenyl)methyl]-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide (PubChem CID 10714725) has the molecular formula C16H19BrN4S and a molecular weight of 379.33 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide
PubChem CID10714725
Molecular FormulaC16H19BrN4S
Molecular Weight379.33 g/mol
Exact Mass378.05
IUPAC NameN-[(4-bromophenyl)methyl]-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide
SMILESS=C(NCc1ccc(Br)cc1)N1CCC(c2cnc[nH]2)CC1
InChIInChI=1S/C16H19BrN4S/c17-14-3-1-12(2-4-14)9-19-16(22)21-7-5-13(6-8-21)15-10-18-11-20-15/h1-4,10-11,13H,5-9H2,(H,18,20)(H,19,22)
InChIKeyMGQUQHCFLUKBTM-UHFFFAOYSA-N
XLogP3.43
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-bromophenyl)methyl]-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide (CID 10714725) is N-[(4-bromophenyl)methyl]-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide is S=C(NCc1ccc(Br)cc1)N1CCC(c2cnc[nH]2)CC1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide?
The InChIKey is MGQUQHCFLUKBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4S/c17-14-3-1-12(2-4-14)9-19-16(22)21-7-5-13(6-8-21)15-10-18-11-20-15/h1-4,10-11,13H,5-9H2,(H,18,20)(H,19,22).
What are the key properties of N-[(4-bromophenyl)methyl]-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide?
N-[(4-bromophenyl)methyl]-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide has a molecular weight of 379.33 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-4-(1H-imidazol-5-yl)piperidine-1-carbothioamide is sourced from PubChem (CID 10714725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).