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

C16H21ClN4S — CID 10427164

IUPAC3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidothioate
SMILESCCN/C(=N/Cc1ccc(Cl)cc1)SCCCc1cnc[nH]1
InChIInChI=1S/C16H21ClN4S/c1-2-19-16(20-10-13-5-7-14(17)8-6-13)22-9-3-4-15-11-18-12-21-15/h5-8,11-12H,2-4,9-10H2,1H3,(H,18,21)(H,19,20)
InChIKeyNKKSGVVHNHRUSO-UHFFFAOYSA-N
MW336.89 g/mol
LogP3.89
Rot. Bonds7

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

3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidothioate (PubChem CID 10427164) has the molecular formula C16H21ClN4S and a molecular weight of 336.89 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidothioate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidothioate
PubChem CID10427164
Molecular FormulaC16H21ClN4S
Molecular Weight336.89 g/mol
Exact Mass336.12
IUPAC Name3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidothioate
SMILESCCN/C(=N/Cc1ccc(Cl)cc1)SCCCc1cnc[nH]1
InChIInChI=1S/C16H21ClN4S/c1-2-19-16(20-10-13-5-7-14(17)8-6-13)22-9-3-4-15-11-18-12-21-15/h5-8,11-12H,2-4,9-10H2,1H3,(H,18,21)(H,19,20)
InChIKeyNKKSGVVHNHRUSO-UHFFFAOYSA-N
XLogP3.89
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.89
LogP ≤ 53.89
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

Clobenpropit
CID 2790
4-(4-Chlorophenyl)Imidazole
CID 448632
Lofemizole
CID 71967
Iodophenpropit
CID 3035746
Iodophenpropit dihydrobromide
CID 24978528
3-(1H-Imidazol-5-yl)propyl N'-(4-chlorobenzyl)-N-cyclohexylcarbamimidothioate
CID 10023327
Clobenprobit
CID 53321919
5-(4-chlorophenyl)-2-(methylsulfanyl)-1H-imidazole
CID 2743615
1H-Imidazole, 4-((((4-chlorophenyl)methyl)thio)methyl)-5-methyl-, monohydrochloride
CID 3076435
1-[(4-chlorophenyl)methyl]-3-[5-(1H-imidazol-4-yl)pentyl]thiourea
CID 9974306
4-(3-chlorophenyl)-1H-imidazole
CID 45120708
2-[5-(4-Chlorophenyl)-1-prop-2-enylimidazol-2-yl]sulfanylpropanamide
CID 4779876

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidothioate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidothioate (CID 10427164) is 3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidothioate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidothioate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidothioate is CCN/C(=N/Cc1ccc(Cl)cc1)SCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidothioate?
The InChIKey is NKKSGVVHNHRUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4S/c1-2-19-16(20-10-13-5-7-14(17)8-6-13)22-9-3-4-15-11-18-12-21-15/h5-8,11-12H,2-4,9-10H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidothioate?
3-(1H-imidazol-5-yl)propyl N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidothioate has a molecular weight of 336.89 g/mol, XLogP of 3.89, 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-ethylcarbamimidothioate is sourced from PubChem (CID 10427164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).