1-butan-2-yl-3-(4-ethylphenyl)thiourea

C13H20N2S — CID 19652039

IUPAC1-butan-2-yl-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)NC(C)CC)cc1
InChIInChI=1S/C13H20N2S/c1-4-10(3)14-13(16)15-12-8-6-11(5-2)7-9-12/h6-10H,4-5H2,1-3H3,(H2,14,15,16)
InChIKeyUISIPXDMZZMTHJ-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.33
Rot. Bonds4

About 1-butan-2-yl-3-(4-ethylphenyl)thiourea

1-butan-2-yl-3-(4-ethylphenyl)thiourea (PubChem CID 19652039) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 1-butan-2-yl-3-(4-ethylphenyl)thiourea.

Molecular Properties

Compound Name1-butan-2-yl-3-(4-ethylphenyl)thiourea
PubChem CID19652039
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name1-butan-2-yl-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)NC(C)CC)cc1
InChIInChI=1S/C13H20N2S/c1-4-10(3)14-13(16)15-12-8-6-11(5-2)7-9-12/h6-10H,4-5H2,1-3H3,(H2,14,15,16)
InChIKeyUISIPXDMZZMTHJ-UHFFFAOYSA-N
XLogP3.33
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.33
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-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea
CID 8619656
N-[4-(butan-2-ylcarbamothioylamino)phenyl]acetamide
CID 43427098
N'-[(2S)-butan-2-yl]-N-(4-ethylphenyl)oxamide
CID 41312150
1-[(2R)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342646
1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342647
1-(4-ethylphenyl)-3-[(2R)-2-hydroxypropyl]thiourea
CID 8615053
1-(4-ethylphenyl)-3-(4-hydroxyphenyl)thiourea
CID 23913156
1-butan-2-yl-3-(3-chloro-4-methylphenyl)thiourea
CID 17263472
1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(4-ethylphenyl)thiourea
CID 8655777
1-(4-ethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725293
1-(4-bromo-3-chlorophenyl)-3-[(2S)-butan-2-yl]thiourea
CID 100581419
1-[(2R)-butan-2-yl]-3-(6-methoxy-3-pyridinyl)thiourea
CID 94841351

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(4-ethylphenyl)thiourea?
The IUPAC name of 1-butan-2-yl-3-(4-ethylphenyl)thiourea (CID 19652039) is 1-butan-2-yl-3-(4-ethylphenyl)thiourea.
What is the SMILES notation for 1-butan-2-yl-3-(4-ethylphenyl)thiourea?
The canonical SMILES for 1-butan-2-yl-3-(4-ethylphenyl)thiourea is CCc1ccc(NC(=S)NC(C)CC)cc1.
What is the InChIKey of 1-butan-2-yl-3-(4-ethylphenyl)thiourea?
The InChIKey is UISIPXDMZZMTHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-4-10(3)14-13(16)15-12-8-6-11(5-2)7-9-12/h6-10H,4-5H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-butan-2-yl-3-(4-ethylphenyl)thiourea?
1-butan-2-yl-3-(4-ethylphenyl)thiourea has a molecular weight of 236.38 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(4-ethylphenyl)thiourea is sourced from PubChem (CID 19652039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).