3-(1H-imidazol-5-yl)propyl N'-(3,3-diphenylpropyl)carbamimidothioate

C22H26N4S — CID 45268095

IUPAC3-(1H-imidazol-5-yl)propyl N'-(3,3-diphenylpropyl)carbamimidothioate
SMILESN/C(=N/CCC(c1ccccc1)c1ccccc1)SCCCc1cnc[nH]1
InChIInChI=1S/C22H26N4S/c23-22(27-15-7-12-20-16-24-17-26-20)25-14-13-21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,16-17,21H,7,12-15H2,(H2,23,25)(H,24,26)
InChIKeyWWTASRSHEGBDMT-UHFFFAOYSA-N
MW378.55 g/mol
LogP4.61
Rot. Bonds9

About 3-(1H-imidazol-5-yl)propyl N'-(3,3-diphenylpropyl)carbamimidothioate

3-(1H-imidazol-5-yl)propyl N'-(3,3-diphenylpropyl)carbamimidothioate (PubChem CID 45268095) has the molecular formula C22H26N4S and a molecular weight of 378.55 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N'-(3,3-diphenylpropyl)carbamimidothioate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N'-(3,3-diphenylpropyl)carbamimidothioate
PubChem CID45268095
Molecular FormulaC22H26N4S
Molecular Weight378.55 g/mol
Exact Mass378.19
IUPAC Name3-(1H-imidazol-5-yl)propyl N'-(3,3-diphenylpropyl)carbamimidothioate
SMILESN/C(=N/CCC(c1ccccc1)c1ccccc1)SCCCc1cnc[nH]1
InChIInChI=1S/C22H26N4S/c23-22(27-15-7-12-20-16-24-17-26-20)25-14-13-21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,16-17,21H,7,12-15H2,(H2,23,25)(H,24,26)
InChIKeyWWTASRSHEGBDMT-UHFFFAOYSA-N
XLogP4.61
TPSA67.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.55
LogP ≤ 54.61
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'-(2-phenylethyl)carbamimidothioate
CID 10085528
3-(1H-imidazol-5-yl)propyl N'-(cyclohexylmethyl)carbamimidothioate
CID 10039338
1-[3-(3-fluorophenyl)-3-(4-fluorophenyl)propyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
CID 15014654
1-[3-(4-fluorophenyl)-3-pyridin-3-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
CID 14660380
1-[3,3-bis(3-fluorophenyl)propyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
CID 15014658
2-(1H-imidazol-5-yl)ethanamine;phenol
CID 67627701
5-[4,4-bis(4-methylphenyl)butyl]-1H-imidazole
CID 10780854
N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-2,2-diphenylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 25150701
2-[2-(1H-imidazol-5-yl)ethyl]-1-phenylguanidine
CID 10331400
5-(3-phenylpropyl)-1H-imidazole
CID 10035345
3-(1H-imidazol-5-yl)propyl N-benzyl-N'-[(3,4-dichlorophenyl)methyl]carbamimidothioate;dihydrobromide
CID 56851605
5-[6-[6-(1H-imidazol-5-yl)-2-phenylhexyl]sulfonyl-5-phenylhexyl]-1H-imidazole
CID 152769384

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)propyl N'-(3,3-diphenylpropyl)carbamimidothioate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N'-(3,3-diphenylpropyl)carbamimidothioate (CID 45268095) is 3-(1H-imidazol-5-yl)propyl N'-(3,3-diphenylpropyl)carbamimidothioate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N'-(3,3-diphenylpropyl)carbamimidothioate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N'-(3,3-diphenylpropyl)carbamimidothioate is N/C(=N/CCC(c1ccccc1)c1ccccc1)SCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N'-(3,3-diphenylpropyl)carbamimidothioate?
The InChIKey is WWTASRSHEGBDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4S/c23-22(27-15-7-12-20-16-24-17-26-20)25-14-13-21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,16-17,21H,7,12-15H2,(H2,23,25)(H,24,26).
What are the key properties of 3-(1H-imidazol-5-yl)propyl N'-(3,3-diphenylpropyl)carbamimidothioate?
3-(1H-imidazol-5-yl)propyl N'-(3,3-diphenylpropyl)carbamimidothioate has a molecular weight of 378.55 g/mol, XLogP of 4.61, 9 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'-(3,3-diphenylpropyl)carbamimidothioate is sourced from PubChem (CID 45268095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).