1-cyclohexyl-3-(4-phenoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea

C24H26N2OS2 — CID 4659898

IUPAC1-cyclohexyl-3-(4-phenoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESS=C(Nc1ccc(Oc2ccccc2)cc1)N(Cc1cccs1)C1CCCCC1
InChIInChI=1S/C24H26N2OS2/c28-24(26(18-23-12-7-17-29-23)20-8-3-1-4-9-20)25-19-13-15-22(16-14-19)27-21-10-5-2-6-11-21/h2,5-7,10-17,20H,1,3-4,8-9,18H2,(H,25,28)
InChIKeyOOZLBXWKTVPVJV-UHFFFAOYSA-N
MW422.62 g/mol
LogP7.07
Rot. Bonds6

About 1-cyclohexyl-3-(4-phenoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea

1-cyclohexyl-3-(4-phenoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 4659898) has the molecular formula C24H26N2OS2 and a molecular weight of 422.62 g/mol. Its IUPAC name is 1-cyclohexyl-3-(4-phenoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(4-phenoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID4659898
Molecular FormulaC24H26N2OS2
Molecular Weight422.62 g/mol
Exact Mass422.15
IUPAC Name1-cyclohexyl-3-(4-phenoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESS=C(Nc1ccc(Oc2ccccc2)cc1)N(Cc1cccs1)C1CCCCC1
InChIInChI=1S/C24H26N2OS2/c28-24(26(18-23-12-7-17-29-23)20-8-3-1-4-9-20)25-19-13-15-22(16-14-19)27-21-10-5-2-6-11-21/h2,5-7,10-17,20H,1,3-4,8-9,18H2,(H,25,28)
InChIKeyOOZLBXWKTVPVJV-UHFFFAOYSA-N
XLogP7.07
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.62
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyclooctyl-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea
CID 17065604
3-(3-chloro-2-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea
CID 3511745
3-(5-chloro-2-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea
CID 5102192
3-(4-chloro-2-methoxy-5-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea
CID 4292972
1-(4-phenoxyphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-4-yl]thiourea
CID 100572115
N-benzyl-2-[cyclohexyl-[(4-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3602841
2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]-N-(3-methoxypropyl)acetamide
CID 46371529
N-benzyl-2-[cyclohexyl-[(4-ethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060062
3-(4-methoxyphenyl)-1-(3-piperidin-1-ium-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4080890
3-(4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 7988241
N-benzyl-2-[cyclohexyl-[(3,5-dimethoxyphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3339439
1-cyclopentyl-1-(thiophen-2-ylmethyl)urea;hydrochloride
CID 175237620

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(4-phenoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-cyclohexyl-3-(4-phenoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea (CID 4659898) is 1-cyclohexyl-3-(4-phenoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(4-phenoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(4-phenoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea is S=C(Nc1ccc(Oc2ccccc2)cc1)N(Cc1cccs1)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(4-phenoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is OOZLBXWKTVPVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2OS2/c28-24(26(18-23-12-7-17-29-23)20-8-3-1-4-9-20)25-19-13-15-22(16-14-19)27-21-10-5-2-6-11-21/h2,5-7,10-17,20H,1,3-4,8-9,18H2,(H,25,28).
What are the key properties of 1-cyclohexyl-3-(4-phenoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea?
1-cyclohexyl-3-(4-phenoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 422.62 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(4-phenoxyphenyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 4659898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).