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

C16H22N4S — CID 67642818

IUPAC3-(1H-imidazol-2-yl)propyl N'-(3-phenylpropyl)carbamimidothioate
SMILESN/C(=N/CCCc1ccccc1)SCCCc1ncc[nH]1
InChIInChI=1S/C16H22N4S/c17-16(21-13-5-9-15-18-11-12-19-15)20-10-4-8-14-6-2-1-3-7-14/h1-3,6-7,11-12H,4-5,8-10,13H2,(H2,17,20)(H,18,19)
InChIKeyCUVIFVSWPBEDRN-UHFFFAOYSA-N
MW302.45 g/mol
LogP3.02
Rot. Bonds8

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

3-(1H-imidazol-2-yl)propyl N'-(3-phenylpropyl)carbamimidothioate (PubChem CID 67642818) has the molecular formula C16H22N4S and a molecular weight of 302.45 g/mol. Its IUPAC name is 3-(1H-imidazol-2-yl)propyl N'-(3-phenylpropyl)carbamimidothioate.

Molecular Properties

Compound Name3-(1H-imidazol-2-yl)propyl N'-(3-phenylpropyl)carbamimidothioate
PubChem CID67642818
Molecular FormulaC16H22N4S
Molecular Weight302.45 g/mol
Exact Mass302.16
IUPAC Name3-(1H-imidazol-2-yl)propyl N'-(3-phenylpropyl)carbamimidothioate
SMILESN/C(=N/CCCc1ccccc1)SCCCc1ncc[nH]1
InChIInChI=1S/C16H22N4S/c17-16(21-13-5-9-15-18-11-12-19-15)20-10-4-8-14-6-2-1-3-7-14/h1-3,6-7,11-12H,4-5,8-10,13H2,(H2,17,20)(H,18,19)
InChIKeyCUVIFVSWPBEDRN-UHFFFAOYSA-N
XLogP3.02
TPSA67.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.45
LogP ≤ 53.02
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'}

Analyze 3-(1H-imidazol-2-yl)propyl N'-(3-phenylpropyl)carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1H-imidazol-5-yl)propyl N'-(2-phenylethyl)carbamimidothioate
CID 10085528
2-(2-phenylethyl)-1H-imidazole;hydrochloride
CID 67183879
2-(3-phenylpropyl)guanidine;hydrochloride
CID 141469420
2-(3-isothiocyanatopropyl)-1H-imidazole
CID 57100976
1-benzyl-3-[3-(1H-imidazol-2-yl)propyl]urea
CID 107653232
N'-(3-phenylpropyl)propanimidamide
CID 62049417
1-amino-3-butyl-2-[3-(1H-imidazol-2-yl)propyl]guanidine
CID 116516477
N-benzyl-2-(1H-imidazol-2-yl)-N-methylethanamine
CID 91213426
1-phenyl-2-(3-phenylpropyl)guanidine
CID 62362092
2-benzyl-1H-imidazole;iodic acid
CID 158114999
1-[3-(1H-imidazol-2-yl)propylsulfanyl]-3-methylurea
CID 21404714
N'-(3-phenylpropyl)imidazole-1-carboximidamide
CID 11128056

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-2-yl)propyl N'-(3-phenylpropyl)carbamimidothioate?
The IUPAC name of 3-(1H-imidazol-2-yl)propyl N'-(3-phenylpropyl)carbamimidothioate (CID 67642818) is 3-(1H-imidazol-2-yl)propyl N'-(3-phenylpropyl)carbamimidothioate.
What is the SMILES notation for 3-(1H-imidazol-2-yl)propyl N'-(3-phenylpropyl)carbamimidothioate?
The canonical SMILES for 3-(1H-imidazol-2-yl)propyl N'-(3-phenylpropyl)carbamimidothioate is N/C(=N/CCCc1ccccc1)SCCCc1ncc[nH]1.
What is the InChIKey of 3-(1H-imidazol-2-yl)propyl N'-(3-phenylpropyl)carbamimidothioate?
The InChIKey is CUVIFVSWPBEDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S/c17-16(21-13-5-9-15-18-11-12-19-15)20-10-4-8-14-6-2-1-3-7-14/h1-3,6-7,11-12H,4-5,8-10,13H2,(H2,17,20)(H,18,19).
What are the key properties of 3-(1H-imidazol-2-yl)propyl N'-(3-phenylpropyl)carbamimidothioate?
3-(1H-imidazol-2-yl)propyl N'-(3-phenylpropyl)carbamimidothioate has a molecular weight of 302.45 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-2-yl)propyl N'-(3-phenylpropyl)carbamimidothioate is sourced from PubChem (CID 67642818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).