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

C13H20N2S — CID 8619676

IUPAC1-[(2S)-butan-2-yl]-3-(2,3-dimethylphenyl)thiourea
SMILESCC[C@H](C)NC(=S)Nc1cccc(C)c1C
InChIInChI=1S/C13H20N2S/c1-5-10(3)14-13(16)15-12-8-6-7-9(2)11(12)4/h6-8,10H,5H2,1-4H3,(H2,14,15,16)/t10-/m0/s1
InChIKeyOZGUUJKXJWFBCR-JTQLQIEISA-N
MW236.38 g/mol
LogP3.39
Rot. Bonds3

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

1-[(2S)-butan-2-yl]-3-(2,3-dimethylphenyl)thiourea (PubChem CID 8619676) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-(2,3-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-(2,3-dimethylphenyl)thiourea
PubChem CID8619676
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name1-[(2S)-butan-2-yl]-3-(2,3-dimethylphenyl)thiourea
SMILESCC[C@H](C)NC(=S)Nc1cccc(C)c1C
InChIInChI=1S/C13H20N2S/c1-5-10(3)14-13(16)15-12-8-6-7-9(2)11(12)4/h6-8,10H,5H2,1-4H3,(H2,14,15,16)/t10-/m0/s1
InChIKeyOZGUUJKXJWFBCR-JTQLQIEISA-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-butan-2-yl-3-(2-propan-2-ylphenyl)thiourea
CID 43384666
N-butan-2-yl-2-(2,3-dimethylanilino)acetamide
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1-(2,3-dimethylphenyl)-3-ethylthiourea
CID 4930198
1-(2,3-dimethylphenyl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
CID 8657853
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-(3-chloro-2-methylphenyl)-3-[(2R)-pentan-2-yl]thiourea
CID 8618280
1-(2,3-dimethylphenyl)-3-(ethylcarbamothioylamino)thiourea
CID 7941891
1-(3-chloro-2-methylphenyl)-3-[(2R)-heptan-2-yl]thiourea
CID 8007946
1-(2,2-diethoxyethyl)-3-(2,3-dimethylphenyl)thiourea
CID 4844611
1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea
CID 8619656
N-butan-2-yl-4-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]benzamide
CID 54834432

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-3-(2,3-dimethylphenyl)thiourea?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-(2,3-dimethylphenyl)thiourea (CID 8619676) is 1-[(2S)-butan-2-yl]-3-(2,3-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-(2,3-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-(2,3-dimethylphenyl)thiourea is CC[C@H](C)NC(=S)Nc1cccc(C)c1C.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-(2,3-dimethylphenyl)thiourea?
The InChIKey is OZGUUJKXJWFBCR-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N2S/c1-5-10(3)14-13(16)15-12-8-6-7-9(2)11(12)4/h6-8,10H,5H2,1-4H3,(H2,14,15,16)/t10-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-(2,3-dimethylphenyl)thiourea?
1-[(2S)-butan-2-yl]-3-(2,3-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-[(2S)-butan-2-yl]-3-(2,3-dimethylphenyl)thiourea is sourced from PubChem (CID 8619676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).