1-(cyclohex-3-en-1-ylmethyl)-3-cyclopentyl-1-(3-imidazol-1-ylpropyl)thiourea

C19H30N4S — CID 3326310

IUPAC1-(cyclohex-3-en-1-ylmethyl)-3-cyclopentyl-1-(3-imidazol-1-ylpropyl)thiourea
SMILESS=C(NC1CCCC1)N(CCCn1ccnc1)CC1CC=CCC1
InChIInChI=1S/C19H30N4S/c24-19(21-18-9-4-5-10-18)23(15-17-7-2-1-3-8-17)13-6-12-22-14-11-20-16-22/h1-2,11,14,16-18H,3-10,12-13,15H2,(H,21,24)
InChIKeyWNNSTIFVXIKFKE-UHFFFAOYSA-N
MW346.54 g/mol
LogP3.75
Rot. Bonds7

About 1-(cyclohex-3-en-1-ylmethyl)-3-cyclopentyl-1-(3-imidazol-1-ylpropyl)thiourea

1-(cyclohex-3-en-1-ylmethyl)-3-cyclopentyl-1-(3-imidazol-1-ylpropyl)thiourea (PubChem CID 3326310) has the molecular formula C19H30N4S and a molecular weight of 346.54 g/mol. Its IUPAC name is 1-(cyclohex-3-en-1-ylmethyl)-3-cyclopentyl-1-(3-imidazol-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(cyclohex-3-en-1-ylmethyl)-3-cyclopentyl-1-(3-imidazol-1-ylpropyl)thiourea
PubChem CID3326310
Molecular FormulaC19H30N4S
Molecular Weight346.54 g/mol
Exact Mass346.22
IUPAC Name1-(cyclohex-3-en-1-ylmethyl)-3-cyclopentyl-1-(3-imidazol-1-ylpropyl)thiourea
SMILESS=C(NC1CCCC1)N(CCCn1ccnc1)CC1CC=CCC1
InChIInChI=1S/C19H30N4S/c24-19(21-18-9-4-5-10-18)23(15-17-7-2-1-3-8-17)13-6-12-22-14-11-20-16-22/h1-2,11,14,16-18H,3-10,12-13,15H2,(H,21,24)
InChIKeyWNNSTIFVXIKFKE-UHFFFAOYSA-N
XLogP3.75
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(cyclohex-3-en-1-ylmethyl)-3-cyclopropyl-1-(3-imidazol-1-ylpropyl)thiourea
CID 4569768
2-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol
CID 93240979
1-cyclohexyl-3-(2-imidazol-1-ylethyl)thiourea
CID 115570774
5-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one
CID 93240983
1-cyclohexyl-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110958079
N-(cyclohex-3-en-1-ylmethyl)-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 16677043
2-bromo-N-(3-imidazol-1-ylpropyl)-N-methylcyclohexan-1-amine
CID 102637243
1-cyclopentyl-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 110991929
1-(cyclohex-3-en-1-ylmethyl)-3-methyl-1-(2-morpholin-4-ylethyl)thiourea
CID 4569761
1-(cyclohex-3-en-1-ylmethyl)-3-cyclohexyl-1-(oxolan-2-ylmethyl)urea
CID 5005496
1-cyclopentyl-2-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 119117343
1-cyano-3-cyclooctyl-2-(3-imidazol-1-ylpropyl)guanidine
CID 24858984

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-3-cyclopentyl-1-(3-imidazol-1-ylpropyl)thiourea?
The IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-3-cyclopentyl-1-(3-imidazol-1-ylpropyl)thiourea (CID 3326310) is 1-(cyclohex-3-en-1-ylmethyl)-3-cyclopentyl-1-(3-imidazol-1-ylpropyl)thiourea.
What is the SMILES notation for 1-(cyclohex-3-en-1-ylmethyl)-3-cyclopentyl-1-(3-imidazol-1-ylpropyl)thiourea?
The canonical SMILES for 1-(cyclohex-3-en-1-ylmethyl)-3-cyclopentyl-1-(3-imidazol-1-ylpropyl)thiourea is S=C(NC1CCCC1)N(CCCn1ccnc1)CC1CC=CCC1.
What is the InChIKey of 1-(cyclohex-3-en-1-ylmethyl)-3-cyclopentyl-1-(3-imidazol-1-ylpropyl)thiourea?
The InChIKey is WNNSTIFVXIKFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4S/c24-19(21-18-9-4-5-10-18)23(15-17-7-2-1-3-8-17)13-6-12-22-14-11-20-16-22/h1-2,11,14,16-18H,3-10,12-13,15H2,(H,21,24).
What are the key properties of 1-(cyclohex-3-en-1-ylmethyl)-3-cyclopentyl-1-(3-imidazol-1-ylpropyl)thiourea?
1-(cyclohex-3-en-1-ylmethyl)-3-cyclopentyl-1-(3-imidazol-1-ylpropyl)thiourea has a molecular weight of 346.54 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohex-3-en-1-ylmethyl)-3-cyclopentyl-1-(3-imidazol-1-ylpropyl)thiourea is sourced from PubChem (CID 3326310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).