1-(4-butan-2-ylphenyl)-3-(2-propan-2-ylphenyl)thiourea

C20H26N2S — CID 17284164

IUPAC1-(4-butan-2-ylphenyl)-3-(2-propan-2-ylphenyl)thiourea
SMILESCCC(C)c1ccc(NC(=S)Nc2ccccc2C(C)C)cc1
InChIInChI=1S/C20H26N2S/c1-5-15(4)16-10-12-17(13-11-16)21-20(23)22-19-9-7-6-8-18(19)14(2)3/h6-15H,5H2,1-4H3,(H2,21,22,23)
InChIKeyRVQYWAHMFOJQIO-UHFFFAOYSA-N
MW326.51 g/mol
LogP6.13
Rot. Bonds5

About 1-(4-butan-2-ylphenyl)-3-(2-propan-2-ylphenyl)thiourea

1-(4-butan-2-ylphenyl)-3-(2-propan-2-ylphenyl)thiourea (PubChem CID 17284164) has the molecular formula C20H26N2S and a molecular weight of 326.51 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-3-(2-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-3-(2-propan-2-ylphenyl)thiourea
PubChem CID17284164
Molecular FormulaC20H26N2S
Molecular Weight326.51 g/mol
Exact Mass326.18
IUPAC Name1-(4-butan-2-ylphenyl)-3-(2-propan-2-ylphenyl)thiourea
SMILESCCC(C)c1ccc(NC(=S)Nc2ccccc2C(C)C)cc1
InChIInChI=1S/C20H26N2S/c1-5-15(4)16-10-12-17(13-11-16)21-20(23)22-19-9-7-6-8-18(19)14(2)3/h6-15H,5H2,1-4H3,(H2,21,22,23)
InChIKeyRVQYWAHMFOJQIO-UHFFFAOYSA-N
XLogP6.13
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.51
LogP ≤ 56.13
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-[2-[(2S)-butan-2-yl]phenyl]-3-(4-chlorophenyl)thiourea
CID 40636973
1-[2-[(2R)-butan-2-yl]phenyl]-3-(4-chlorophenyl)thiourea
CID 40636964
1-(4-butan-2-ylphenyl)-3-(3-chloro-2-methylphenyl)thiourea
CID 4036004
1-butan-2-yl-3-(2-propan-2-ylphenyl)thiourea
CID 43384666
1-ethyl-3-(2-propan-2-ylphenyl)thiourea
CID 8626597
1-(4-butan-2-ylphenyl)-3-tert-butylthiourea
CID 19651891
1-(2-butan-2-ylphenyl)-3-pyridin-3-ylthiourea
CID 4224066
1-(4-bromo-2-methylphenyl)-3-(4-butan-2-ylphenyl)thiourea
CID 17269929
1-(4-butan-2-ylphenyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19679001
1-acetamido-3-(4-butan-2-ylphenyl)thiourea
CID 17372241
1-(2,6-dimethylphenyl)-3-(2-propan-2-ylphenyl)thiourea
CID 2421699
3-methyl-N-[(2-propan-2-ylphenyl)carbamothioyl]butanamide
CID 17094034

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-3-(2-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-(4-butan-2-ylphenyl)-3-(2-propan-2-ylphenyl)thiourea (CID 17284164) is 1-(4-butan-2-ylphenyl)-3-(2-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-3-(2-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-3-(2-propan-2-ylphenyl)thiourea is CCC(C)c1ccc(NC(=S)Nc2ccccc2C(C)C)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-3-(2-propan-2-ylphenyl)thiourea?
The InChIKey is RVQYWAHMFOJQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2S/c1-5-15(4)16-10-12-17(13-11-16)21-20(23)22-19-9-7-6-8-18(19)14(2)3/h6-15H,5H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-(4-butan-2-ylphenyl)-3-(2-propan-2-ylphenyl)thiourea?
1-(4-butan-2-ylphenyl)-3-(2-propan-2-ylphenyl)thiourea has a molecular weight of 326.51 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-3-(2-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 17284164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).