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

C17H26N4S — CID 4569768

IUPAC1-(cyclohex-3-en-1-ylmethyl)-3-cyclopropyl-1-(3-imidazol-1-ylpropyl)thiourea
SMILESS=C(NC1CC1)N(CCCn1ccnc1)CC1CC=CCC1
InChIInChI=1S/C17H26N4S/c22-17(19-16-7-8-16)21(13-15-5-2-1-3-6-15)11-4-10-20-12-9-18-14-20/h1-2,9,12,14-16H,3-8,10-11,13H2,(H,19,22)
InChIKeyDDAXWKONKSVGQI-UHFFFAOYSA-N
MW318.49 g/mol
LogP2.97
Rot. Bonds7

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

1-(cyclohex-3-en-1-ylmethyl)-3-cyclopropyl-1-(3-imidazol-1-ylpropyl)thiourea (PubChem CID 4569768) has the molecular formula C17H26N4S and a molecular weight of 318.49 g/mol. Its IUPAC name is 1-(cyclohex-3-en-1-ylmethyl)-3-cyclopropyl-1-(3-imidazol-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(cyclohex-3-en-1-ylmethyl)-3-cyclopropyl-1-(3-imidazol-1-ylpropyl)thiourea
PubChem CID4569768
Molecular FormulaC17H26N4S
Molecular Weight318.49 g/mol
Exact Mass318.19
IUPAC Name1-(cyclohex-3-en-1-ylmethyl)-3-cyclopropyl-1-(3-imidazol-1-ylpropyl)thiourea
SMILESS=C(NC1CC1)N(CCCn1ccnc1)CC1CC=CCC1
InChIInChI=1S/C17H26N4S/c22-17(19-16-7-8-16)21(13-15-5-2-1-3-6-15)11-4-10-20-12-9-18-14-20/h1-2,9,12,14-16H,3-8,10-11,13H2,(H,19,22)
InChIKeyDDAXWKONKSVGQI-UHFFFAOYSA-N
XLogP2.97
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 52.97
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-cyclopentyl-1-(3-imidazol-1-ylpropyl)thiourea
CID 3326310
2-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-4-methylphenol
CID 93240979
5-[[[(1R)-cyclohex-3-en-1-yl]methyl-(3-imidazol-1-ylpropyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one
CID 93240983
N-(cyclohex-3-en-1-ylmethyl)-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 16677043
1-(cyclohex-3-en-1-ylmethyl)-3-methyl-1-(2-morpholin-4-ylethyl)thiourea
CID 4569761
N-(3-imidazol-1-ylpropyl)oxan-4-amine
CID 43608608
1-cyclohexyl-3-(2-imidazol-1-ylethyl)thiourea
CID 115570774
1-cyclopropyl-2-(2-imidazol-1-ylethyl)guanidine
CID 62362892
2-bromo-N-(3-imidazol-1-ylpropyl)-N-methylcyclohexan-1-amine
CID 102637243
1-[[4-(dimethylamino)phenyl]methyl]-1-(3-imidazol-1-ylpropyl)-3-(oxolan-2-ylmethyl)thiourea
CID 4987819
3-[acetyl(3-imidazol-1-ylpropyl)amino]propanoic acid
CID 82323160
1-(cyclohex-3-en-1-ylmethyl)-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4129726

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-3-cyclopropyl-1-(3-imidazol-1-ylpropyl)thiourea?
The IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-3-cyclopropyl-1-(3-imidazol-1-ylpropyl)thiourea (CID 4569768) is 1-(cyclohex-3-en-1-ylmethyl)-3-cyclopropyl-1-(3-imidazol-1-ylpropyl)thiourea.
What is the SMILES notation for 1-(cyclohex-3-en-1-ylmethyl)-3-cyclopropyl-1-(3-imidazol-1-ylpropyl)thiourea?
The canonical SMILES for 1-(cyclohex-3-en-1-ylmethyl)-3-cyclopropyl-1-(3-imidazol-1-ylpropyl)thiourea is S=C(NC1CC1)N(CCCn1ccnc1)CC1CC=CCC1.
What is the InChIKey of 1-(cyclohex-3-en-1-ylmethyl)-3-cyclopropyl-1-(3-imidazol-1-ylpropyl)thiourea?
The InChIKey is DDAXWKONKSVGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4S/c22-17(19-16-7-8-16)21(13-15-5-2-1-3-6-15)11-4-10-20-12-9-18-14-20/h1-2,9,12,14-16H,3-8,10-11,13H2,(H,19,22).
What are the key properties of 1-(cyclohex-3-en-1-ylmethyl)-3-cyclopropyl-1-(3-imidazol-1-ylpropyl)thiourea?
1-(cyclohex-3-en-1-ylmethyl)-3-cyclopropyl-1-(3-imidazol-1-ylpropyl)thiourea has a molecular weight of 318.49 g/mol, XLogP of 2.97, 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-cyclopropyl-1-(3-imidazol-1-ylpropyl)thiourea is sourced from PubChem (CID 4569768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).