1-(4-butylphenyl)-3-(2-hydroxyethyl)thiourea

C13H20N2OS — CID 2191955

IUPAC1-(4-butylphenyl)-3-(2-hydroxyethyl)thiourea
SMILESCCCCc1ccc(NC(=S)NCCO)cc1
InChIInChI=1S/C13H20N2OS/c1-2-3-4-11-5-7-12(8-6-11)15-13(17)14-9-10-16/h5-8,16H,2-4,9-10H2,1H3,(H2,14,15,17)
InChIKeyXYXFQLACMBFHOR-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.31
Rot. Bonds6

About 1-(4-butylphenyl)-3-(2-hydroxyethyl)thiourea

1-(4-butylphenyl)-3-(2-hydroxyethyl)thiourea (PubChem CID 2191955) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-(2-hydroxyethyl)thiourea
PubChem CID2191955
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name1-(4-butylphenyl)-3-(2-hydroxyethyl)thiourea
SMILESCCCCc1ccc(NC(=S)NCCO)cc1
InChIInChI=1S/C13H20N2OS/c1-2-3-4-11-5-7-12(8-6-11)15-13(17)14-9-10-16/h5-8,16H,2-4,9-10H2,1H3,(H2,14,15,17)
InChIKeyXYXFQLACMBFHOR-UHFFFAOYSA-N
XLogP2.31
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Phenylethyl)-N'-phenylthiourea
CID 2760335
1-(2-Hydroxyethyl)-3-(2,4-xylyl)-2-thiourea
CID 1810978
Glycine, N,N'-(1-((4-((((2-hydroxyethyl)amino)thioxomethyl)amino)phenyl)methyl)-1,2-ethanediyl)bis(N-(carboxymethyl)-, (S)-
CID 3037877
Thiourea, N-phenyl-N'-(3-phenylpropyl)-
CID 3549496
(4-Ethylphenyl)thiourea
CID 2758896
1,1-Dimethyl-3-(para-tolyl)-2-thiourea
CID 708394
5-[2-(Cyclohexen-1-yl)ethyl]-1-(4-methylphenyl)-1,3,5-triazinane-2-thione
CID 929624
Methyl (4-{[(2-hydroxyethyl)carbamothioyl]amino}phenyl)acetate
CID 1825556
N-(3,4-dimethylphenyl)-N'-(3-morpholinopropyl)thiourea
CID 2725458
N1-(4-methylphenyl)azepane-1-carbothioamide
CID 2731657
1-Methyl-3-(4-methylphenyl)thiourea
CID 679503
1-Cyclopentyl-3-(4-methylphenyl)thiourea
CID 826710

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-(2-hydroxyethyl)thiourea?
The IUPAC name of 1-(4-butylphenyl)-3-(2-hydroxyethyl)thiourea (CID 2191955) is 1-(4-butylphenyl)-3-(2-hydroxyethyl)thiourea.
What is the SMILES notation for 1-(4-butylphenyl)-3-(2-hydroxyethyl)thiourea?
The canonical SMILES for 1-(4-butylphenyl)-3-(2-hydroxyethyl)thiourea is CCCCc1ccc(NC(=S)NCCO)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-(2-hydroxyethyl)thiourea?
The InChIKey is XYXFQLACMBFHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-2-3-4-11-5-7-12(8-6-11)15-13(17)14-9-10-16/h5-8,16H,2-4,9-10H2,1H3,(H2,14,15,17).
What are the key properties of 1-(4-butylphenyl)-3-(2-hydroxyethyl)thiourea?
1-(4-butylphenyl)-3-(2-hydroxyethyl)thiourea has a molecular weight of 252.38 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-(2-hydroxyethyl)thiourea is sourced from PubChem (CID 2191955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).