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

C20H27ClN4S — CID 10023327

IUPAC3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate
SMILESClc1ccc(C/N=C(/NC2CCCCC2)SCCCc2cnc[nH]2)cc1
InChIInChI=1S/C20H27ClN4S/c21-17-10-8-16(9-11-17)13-23-20(25-18-5-2-1-3-6-18)26-12-4-7-19-14-22-15-24-19/h8-11,14-15,18H,1-7,12-13H2,(H,22,24)(H,23,25)
InChIKeyDOPOFWDDERLSPU-UHFFFAOYSA-N
MW390.98 g/mol
LogP5.21
Rot. Bonds7

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

3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate (PubChem CID 10023327) has the molecular formula C20H27ClN4S and a molecular weight of 390.98 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate
PubChem CID10023327
Molecular FormulaC20H27ClN4S
Molecular Weight390.98 g/mol
Exact Mass390.16
IUPAC Name3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate
SMILESClc1ccc(C/N=C(/NC2CCCCC2)SCCCc2cnc[nH]2)cc1
InChIInChI=1S/C20H27ClN4S/c21-17-10-8-16(9-11-17)13-23-20(25-18-5-2-1-3-6-18)26-12-4-7-19-14-22-15-24-19/h8-11,14-15,18H,1-7,12-13H2,(H,22,24)(H,23,25)
InChIKeyDOPOFWDDERLSPU-UHFFFAOYSA-N
XLogP5.21
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.98
LogP ≤ 55.21
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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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate (CID 10023327) is 3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate is Clc1ccc(C/N=C(/NC2CCCCC2)SCCCc2cnc[nH]2)cc1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate?
The InChIKey is DOPOFWDDERLSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4S/c21-17-10-8-16(9-11-17)13-23-20(25-18-5-2-1-3-6-18)26-12-4-7-19-14-22-15-24-19/h8-11,14-15,18H,1-7,12-13H2,(H,22,24)(H,23,25).
What are the key properties of 3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate?
3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]-N-cyclohexylcarbamimidothioate has a molecular weight of 390.98 g/mol, XLogP of 5.21, 7 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-cyclohexylcarbamimidothioate is sourced from PubChem (CID 10023327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).