1-cyclohexyl-3-(4-phenylbutan-2-yl)thiourea

C17H26N2S — CID 3651858

IUPAC1-cyclohexyl-3-(4-phenylbutan-2-yl)thiourea
SMILESCC(CCc1ccccc1)NC(=S)NC1CCCCC1
InChIInChI=1S/C17H26N2S/c1-14(12-13-15-8-4-2-5-9-15)18-17(20)19-16-10-6-3-7-11-16/h2,4-5,8-9,14,16H,3,6-7,10-13H2,1H3,(H2,18,19,20)
InChIKeyQLBOKMKYCJPVNW-UHFFFAOYSA-N
MW290.48 g/mol
LogP3.80
Rot. Bonds5

About 1-cyclohexyl-3-(4-phenylbutan-2-yl)thiourea

1-cyclohexyl-3-(4-phenylbutan-2-yl)thiourea (PubChem CID 3651858) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is 1-cyclohexyl-3-(4-phenylbutan-2-yl)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(4-phenylbutan-2-yl)thiourea
PubChem CID3651858
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC Name1-cyclohexyl-3-(4-phenylbutan-2-yl)thiourea
SMILESCC(CCc1ccccc1)NC(=S)NC1CCCCC1
InChIInChI=1S/C17H26N2S/c1-14(12-13-15-8-4-2-5-9-15)18-17(20)19-16-10-6-3-7-11-16/h2,4-5,8-9,14,16H,3,6-7,10-13H2,1H3,(H2,18,19,20)
InChIKeyQLBOKMKYCJPVNW-UHFFFAOYSA-N
XLogP3.80
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(4-phenylbutan-2-yl)thiourea?
The IUPAC name of 1-cyclohexyl-3-(4-phenylbutan-2-yl)thiourea (CID 3651858) is 1-cyclohexyl-3-(4-phenylbutan-2-yl)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(4-phenylbutan-2-yl)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(4-phenylbutan-2-yl)thiourea is CC(CCc1ccccc1)NC(=S)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(4-phenylbutan-2-yl)thiourea?
The InChIKey is QLBOKMKYCJPVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S/c1-14(12-13-15-8-4-2-5-9-15)18-17(20)19-16-10-6-3-7-11-16/h2,4-5,8-9,14,16H,3,6-7,10-13H2,1H3,(H2,18,19,20).
What are the key properties of 1-cyclohexyl-3-(4-phenylbutan-2-yl)thiourea?
1-cyclohexyl-3-(4-phenylbutan-2-yl)thiourea has a molecular weight of 290.48 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(4-phenylbutan-2-yl)thiourea is sourced from PubChem (CID 3651858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).