3-(1H-imidazol-5-yl)propyl N'-(2-phenylethyl)carbamimidothioate

C15H20N4S — CID 10085528

IUPAC3-(1H-imidazol-5-yl)propyl N'-(2-phenylethyl)carbamimidothioate
SMILESN/C(=N/CCc1ccccc1)SCCCc1cnc[nH]1
InChIInChI=1S/C15H20N4S/c16-15(18-9-8-13-5-2-1-3-6-13)20-10-4-7-14-11-17-12-19-14/h1-3,5-6,11-12H,4,7-10H2,(H2,16,18)(H,17,19)
InChIKeyKLOWQCMHDZVUBY-UHFFFAOYSA-N
MW288.42 g/mol
LogP2.63
Rot. Bonds7

About 3-(1H-imidazol-5-yl)propyl N'-(2-phenylethyl)carbamimidothioate

3-(1H-imidazol-5-yl)propyl N'-(2-phenylethyl)carbamimidothioate (PubChem CID 10085528) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N'-(2-phenylethyl)carbamimidothioate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N'-(2-phenylethyl)carbamimidothioate
PubChem CID10085528
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name3-(1H-imidazol-5-yl)propyl N'-(2-phenylethyl)carbamimidothioate
SMILESN/C(=N/CCc1ccccc1)SCCCc1cnc[nH]1
InChIInChI=1S/C15H20N4S/c16-15(18-9-8-13-5-2-1-3-6-13)20-10-4-7-14-11-17-12-19-14/h1-3,5-6,11-12H,4,7-10H2,(H2,16,18)(H,17,19)
InChIKeyKLOWQCMHDZVUBY-UHFFFAOYSA-N
XLogP2.63
TPSA67.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.63
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'-(3,3-diphenylpropyl)carbamimidothioate
CID 45268095
5-(3-phenylpropyl)-1H-imidazole
CID 10035345
3-(1H-imidazol-5-yl)propyl N'-(cyclohexylmethyl)carbamimidothioate
CID 10039338
3-(1H-imidazol-2-yl)propyl N'-(3-phenylpropyl)carbamimidothioate
CID 67642818
2-[2-(1H-imidazol-5-yl)ethyl]-1-phenylguanidine
CID 10331400
2-(1H-imidazol-5-yl)ethanamine;phenol
CID 67627701
3-(1H-imidazol-5-yl)propyl N-benzyl-N'-[(3,4-dichlorophenyl)methyl]carbamimidothioate;dihydrobromide
CID 56851605
5-[3-(3-phenylpropylsulfinyl)propyl]-1H-imidazole
CID 10850088
2-(1H-imidazol-5-yl)ethyl N'-methyl-N-(2-phenylethyl)carbamimidothioate
CID 10062660
2-[2-(1H-imidazol-5-yl)ethyl]-1-tritylguanidine
CID 91512391
N-[2-(1H-imidazol-5-yl)ethyl]-2-phenylethanamine
CID 11820597
1-[3-(1H-imidazol-5-yl)propoxy]-1-(3-phenylpropyl)urea
CID 23219010

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)propyl N'-(2-phenylethyl)carbamimidothioate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N'-(2-phenylethyl)carbamimidothioate (CID 10085528) is 3-(1H-imidazol-5-yl)propyl N'-(2-phenylethyl)carbamimidothioate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N'-(2-phenylethyl)carbamimidothioate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N'-(2-phenylethyl)carbamimidothioate is N/C(=N/CCc1ccccc1)SCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N'-(2-phenylethyl)carbamimidothioate?
The InChIKey is KLOWQCMHDZVUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c16-15(18-9-8-13-5-2-1-3-6-13)20-10-4-7-14-11-17-12-19-14/h1-3,5-6,11-12H,4,7-10H2,(H2,16,18)(H,17,19).
What are the key properties of 3-(1H-imidazol-5-yl)propyl N'-(2-phenylethyl)carbamimidothioate?
3-(1H-imidazol-5-yl)propyl N'-(2-phenylethyl)carbamimidothioate has a molecular weight of 288.42 g/mol, XLogP of 2.63, 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'-(2-phenylethyl)carbamimidothioate is sourced from PubChem (CID 10085528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).