1-[1-(4-butan-2-ylphenyl)propyl]-3-cyclohexylthiourea

C20H32N2S — CID 19675584

IUPAC1-[1-(4-butan-2-ylphenyl)propyl]-3-cyclohexylthiourea
SMILESCCC(C)c1ccc(C(CC)NC(=S)NC2CCCCC2)cc1
InChIInChI=1S/C20H32N2S/c1-4-15(3)16-11-13-17(14-12-16)19(5-2)22-20(23)21-18-9-7-6-8-10-18/h11-15,18-19H,4-10H2,1-3H3,(H2,21,22,23)
InChIKeyIAEQCCXFLVJBIG-UHFFFAOYSA-N
MW332.56 g/mol
LogP5.45
Rot. Bonds6

About 1-[1-(4-butan-2-ylphenyl)propyl]-3-cyclohexylthiourea

1-[1-(4-butan-2-ylphenyl)propyl]-3-cyclohexylthiourea (PubChem CID 19675584) has the molecular formula C20H32N2S and a molecular weight of 332.56 g/mol. Its IUPAC name is 1-[1-(4-butan-2-ylphenyl)propyl]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[1-(4-butan-2-ylphenyl)propyl]-3-cyclohexylthiourea
PubChem CID19675584
Molecular FormulaC20H32N2S
Molecular Weight332.56 g/mol
Exact Mass332.23
IUPAC Name1-[1-(4-butan-2-ylphenyl)propyl]-3-cyclohexylthiourea
SMILESCCC(C)c1ccc(C(CC)NC(=S)NC2CCCCC2)cc1
InChIInChI=1S/C20H32N2S/c1-4-15(3)16-11-13-17(14-12-16)19(5-2)22-20(23)21-18-9-7-6-8-10-18/h11-15,18-19H,4-10H2,1-3H3,(H2,21,22,23)
InChIKeyIAEQCCXFLVJBIG-UHFFFAOYSA-N
XLogP5.45
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.56
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-(1-phenylpropyl)thiourea
CID 17281987
1-[(2S)-butan-2-yl]-3-cyclohexylthiourea
CID 799366
1-[1-(4-butan-2-ylphenyl)propyl]-3-(2-methylpropyl)thiourea
CID 19675592
1-cyclohexyl-3-(1-phenylethyl)thiourea
CID 2788079
1-cyclohexyl-3-[(1S)-1-phenylethyl]thiourea
CID 724020
1-cyclopentyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
CID 19675012
1-cyclopropyl-3-[1-(4-ethylphenyl)ethyl]thiourea
CID 19675096
1-cyclohexyl-3-pentan-2-ylthiourea
CID 19652331
4-butan-2-yl-N-cyclopentylaniline
CID 43681058
1-cyclohexyl-3-[(1S)-1-naphthalen-1-ylethyl]thiourea
CID 8724805
N-[1-(4-chlorophenyl)propyl]cycloheptanamine
CID 43109081
1-(1,3-benzodioxol-5-yl)-3-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]thiourea
CID 2207383

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-butan-2-ylphenyl)propyl]-3-cyclohexylthiourea?
The IUPAC name of 1-[1-(4-butan-2-ylphenyl)propyl]-3-cyclohexylthiourea (CID 19675584) is 1-[1-(4-butan-2-ylphenyl)propyl]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[1-(4-butan-2-ylphenyl)propyl]-3-cyclohexylthiourea?
The canonical SMILES for 1-[1-(4-butan-2-ylphenyl)propyl]-3-cyclohexylthiourea is CCC(C)c1ccc(C(CC)NC(=S)NC2CCCCC2)cc1.
What is the InChIKey of 1-[1-(4-butan-2-ylphenyl)propyl]-3-cyclohexylthiourea?
The InChIKey is IAEQCCXFLVJBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2S/c1-4-15(3)16-11-13-17(14-12-16)19(5-2)22-20(23)21-18-9-7-6-8-10-18/h11-15,18-19H,4-10H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[1-(4-butan-2-ylphenyl)propyl]-3-cyclohexylthiourea?
1-[1-(4-butan-2-ylphenyl)propyl]-3-cyclohexylthiourea has a molecular weight of 332.56 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-butan-2-ylphenyl)propyl]-3-cyclohexylthiourea is sourced from PubChem (CID 19675584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).