1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea

C12H18N2S — CID 8619656

IUPAC1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea
SMILESCC[C@@H](C)NC(=S)Nc1ccc(C)cc1
InChIInChI=1S/C12H18N2S/c1-4-10(3)13-12(15)14-11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3,(H2,13,14,15)/t10-/m1/s1
InChIKeyIWMVZABXMJBPTP-SNVBAGLBSA-N
MW222.36 g/mol
LogP3.08
Rot. Bonds3

About 1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea

1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea (PubChem CID 8619656) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea
PubChem CID8619656
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea
SMILESCC[C@@H](C)NC(=S)Nc1ccc(C)cc1
InChIInChI=1S/C12H18N2S/c1-4-10(3)13-12(15)14-11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3,(H2,13,14,15)/t10-/m1/s1
InChIKeyIWMVZABXMJBPTP-SNVBAGLBSA-N
XLogP3.08
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 53.08
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

N-[4-(butan-2-ylcarbamothioylamino)phenyl]acetamide
CID 43427098
1-butan-2-yl-3-(4-ethylphenyl)thiourea
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CID 17263472
1-[(2R)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342646
1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
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1-[(2S)-butan-2-yl]-3-(2,5-dimethylphenyl)thiourea
CID 8015111
1-[(2R)-butan-2-yl]-3-(2,4-dimethylphenyl)thiourea
CID 2363033
1-(dimethoxymethyl)-3-(4-methylphenyl)thiourea
CID 3896761
1-(4-methylphenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100713378
1-(4-methoxyphenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100707948
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CID 99643583
1-[(1R)-1-(4-bromophenyl)propyl]-3-(4-methylphenyl)thiourea
CID 8657365

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea (CID 8619656) is 1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea is CC[C@@H](C)NC(=S)Nc1ccc(C)cc1.
What is the InChIKey of 1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea?
The InChIKey is IWMVZABXMJBPTP-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18N2S/c1-4-10(3)13-12(15)14-11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3,(H2,13,14,15)/t10-/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea?
1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea has a molecular weight of 222.36 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 8619656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).