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

C13H20N2S — CID 2363033

IUPAC1-[(2R)-butan-2-yl]-3-(2,4-dimethylphenyl)thiourea
SMILESCC[C@@H](C)NC(=S)Nc1ccc(C)cc1C
InChIInChI=1S/C13H20N2S/c1-5-11(4)14-13(16)15-12-7-6-9(2)8-10(12)3/h6-8,11H,5H2,1-4H3,(H2,14,15,16)/t11-/m1/s1
InChIKeyQZZNCNDYOAYOJQ-LLVKDONJSA-N
MW236.38 g/mol
LogP3.39
Rot. Bonds3

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

1-[(2R)-butan-2-yl]-3-(2,4-dimethylphenyl)thiourea (PubChem CID 2363033) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-3-(2,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-3-(2,4-dimethylphenyl)thiourea
PubChem CID2363033
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name1-[(2R)-butan-2-yl]-3-(2,4-dimethylphenyl)thiourea
SMILESCC[C@@H](C)NC(=S)Nc1ccc(C)cc1C
InChIInChI=1S/C13H20N2S/c1-5-11(4)14-13(16)15-12-7-6-9(2)8-10(12)3/h6-8,11H,5H2,1-4H3,(H2,14,15,16)/t11-/m1/s1
InChIKeyQZZNCNDYOAYOJQ-LLVKDONJSA-N
XLogP3.39
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.39
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-[(2S)-butan-2-yl]-3-(2,5-dimethylphenyl)thiourea
CID 8015111
1-(2,4-dimethylphenyl)-3-[(1R)-1-(2-methylphenyl)propyl]thiourea
CID 100744632
1-(2,4-dimethylphenyl)-3-(1-phenoxypropan-2-yl)thiourea
CID 133217057
1-(2,4-dimethylphenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 99643588
1-(2,4-dimethylphenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746365
1-(2,4-dimethylphenyl)-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746361
1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea
CID 8619656
1-[(2S)-butan-2-yl]-3-(2,3-dimethylphenyl)thiourea
CID 8619676
N-[(2,4-dimethylphenyl)carbamothioyl]propanamide
CID 3777928
1-butan-2-yl-3-(4-methyl-2-pyridinyl)thiourea
CID 127064169
1-(4-bromo-2-fluorophenyl)-3-butan-2-ylthiourea
CID 132783890
1-(2,4-dimethylphenyl)-3-(2-methoxypropyl)thiourea
CID 102700047

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-3-(2,4-dimethylphenyl)thiourea?
The IUPAC name of 1-[(2R)-butan-2-yl]-3-(2,4-dimethylphenyl)thiourea (CID 2363033) is 1-[(2R)-butan-2-yl]-3-(2,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-3-(2,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(2R)-butan-2-yl]-3-(2,4-dimethylphenyl)thiourea is CC[C@@H](C)NC(=S)Nc1ccc(C)cc1C.
What is the InChIKey of 1-[(2R)-butan-2-yl]-3-(2,4-dimethylphenyl)thiourea?
The InChIKey is QZZNCNDYOAYOJQ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H20N2S/c1-5-11(4)14-13(16)15-12-7-6-9(2)8-10(12)3/h6-8,11H,5H2,1-4H3,(H2,14,15,16)/t11-/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-3-(2,4-dimethylphenyl)thiourea?
1-[(2R)-butan-2-yl]-3-(2,4-dimethylphenyl)thiourea has a molecular weight of 236.38 g/mol, XLogP of 3.39, 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-(2,4-dimethylphenyl)thiourea is sourced from PubChem (CID 2363033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).