3-(1H-imidazol-5-yl)propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate

C15H19ClN4S — CID 10426315

IUPAC3-(1H-imidazol-5-yl)propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate
SMILESC/N=C(/NCc1ccc(Cl)cc1)SCCCc1cnc[nH]1
InChIInChI=1S/C15H19ClN4S/c1-17-15(19-9-12-4-6-13(16)7-5-12)21-8-2-3-14-10-18-11-20-14/h4-7,10-11H,2-3,8-9H2,1H3,(H,17,19)(H,18,20)
InChIKeyHZRLUJOREORDGY-UHFFFAOYSA-N
MW322.87 g/mol
LogP3.50
Rot. Bonds6

About 3-(1H-imidazol-5-yl)propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate

3-(1H-imidazol-5-yl)propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate (PubChem CID 10426315) has the molecular formula C15H19ClN4S and a molecular weight of 322.87 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate
PubChem CID10426315
Molecular FormulaC15H19ClN4S
Molecular Weight322.87 g/mol
Exact Mass322.10
IUPAC Name3-(1H-imidazol-5-yl)propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate
SMILESC/N=C(/NCc1ccc(Cl)cc1)SCCCc1cnc[nH]1
InChIInChI=1S/C15H19ClN4S/c1-17-15(19-9-12-4-6-13(16)7-5-12)21-8-2-3-14-10-18-11-20-14/h4-7,10-11H,2-3,8-9H2,1H3,(H,17,19)(H,18,20)
InChIKeyHZRLUJOREORDGY-UHFFFAOYSA-N
XLogP3.50
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.87
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(1H-imidazol-5-yl)propyl N-benzyl-N'-[(3,4-dichlorophenyl)methyl]carbamimidothioate;dihydrobromide
CID 56851605
2-(1H-imidazol-5-yl)ethyl N'-methyl-N-(2-phenylethyl)carbamimidothioate
CID 10062660
N-[(4-chlorophenyl)methyl]-2-(1H-imidazol-5-yl)acetamide
CID 110684075
3-(1H-imidazol-5-yl)propyl N-[2-(4-chlorophenyl)ethyl]carbamate
CID 73346048
2-(4-chlorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine
CID 62763703
1-[3-(1H-imidazol-5-yl)propyl]-2-methylguanidine
CID 13499387
1-(4-chlorophenyl)-N-[4-(1H-imidazol-5-yl)butyl]methanesulfonamide
CID 11278861
3-(1H-imidazol-5-yl)propyl N-tert-butyl-N'-cyclopentylcarbamimidothioate;hydrobromide
CID 57397909
3-(1H-imidazol-5-yl)propyl N'-(2-phenylethyl)carbamimidothioate
CID 10085528
3-(1H-imidazol-5-yl)propyl N-cyclohexyl-N'-cyclopentylcarbamimidothioate
CID 56851608
(1S)-1-(4-chlorophenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine
CID 81353258
1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111131350

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate (CID 10426315) is 3-(1H-imidazol-5-yl)propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate is C/N=C(/NCc1ccc(Cl)cc1)SCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate?
The InChIKey is HZRLUJOREORDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4S/c1-17-15(19-9-12-4-6-13(16)7-5-12)21-8-2-3-14-10-18-11-20-14/h4-7,10-11H,2-3,8-9H2,1H3,(H,17,19)(H,18,20).
What are the key properties of 3-(1H-imidazol-5-yl)propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate?
3-(1H-imidazol-5-yl)propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate has a molecular weight of 322.87 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)propyl N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidothioate is sourced from PubChem (CID 10426315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).