1-butan-2-yl-3-(3,4-dimethylphenyl)-1-methylthiourea

C14H22N2S — CID 3787039

IUPAC1-butan-2-yl-3-(3,4-dimethylphenyl)-1-methylthiourea
SMILESCCC(C)N(C)C(=S)Nc1ccc(C)c(C)c1
InChIInChI=1S/C14H22N2S/c1-6-12(4)16(5)14(17)15-13-8-7-10(2)11(3)9-13/h7-9,12H,6H2,1-5H3,(H,15,17)
InChIKeyWLAKYIOETOWTEK-UHFFFAOYSA-N
MW250.41 g/mol
LogP3.73
Rot. Bonds3

About 1-butan-2-yl-3-(3,4-dimethylphenyl)-1-methylthiourea

1-butan-2-yl-3-(3,4-dimethylphenyl)-1-methylthiourea (PubChem CID 3787039) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 1-butan-2-yl-3-(3,4-dimethylphenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-butan-2-yl-3-(3,4-dimethylphenyl)-1-methylthiourea
PubChem CID3787039
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name1-butan-2-yl-3-(3,4-dimethylphenyl)-1-methylthiourea
SMILESCCC(C)N(C)C(=S)Nc1ccc(C)c(C)c1
InChIInChI=1S/C14H22N2S/c1-6-12(4)16(5)14(17)15-13-8-7-10(2)11(3)9-13/h7-9,12H,6H2,1-5H3,(H,15,17)
InChIKeyWLAKYIOETOWTEK-UHFFFAOYSA-N
XLogP3.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-butan-2-yl-3-(3,4-dimethylphenyl)-1-methylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[butan-2-yl(methyl)amino]-N-(3,4-dimethylphenyl)piperidine-1-carbothioamide
CID 3665953
3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylphenyl)methyl]thiourea
CID 8681298
3-(3,4-dimethylphenyl)-1,1-bis(prop-2-enyl)thiourea
CID 19653074
N'-butan-2-yl-N-(3,4-dimethylphenyl)propanediamide
CID 108941829
1-benzyl-3-(3,4-dimethylphenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8658703
1-(3,4-dimethylphenyl)-3-phenylthiourea
CID 837227
3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8682917
1-(3,4-dimethylphenyl)-3-[(2R)-5-methylhexan-2-yl]thiourea
CID 7943536
N'-butan-2-yl-N-(3,4-dimethylphenyl)oxamide
CID 3102423
1-(3,4-dimethylphenyl)-3-[1-(4-methylphenyl)propyl]thiourea
CID 19675395
1-[2-(2-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)-1-methylthiourea
CID 9241556
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)-1-methylthiourea
CID 7945022

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(3,4-dimethylphenyl)-1-methylthiourea?
The IUPAC name of 1-butan-2-yl-3-(3,4-dimethylphenyl)-1-methylthiourea (CID 3787039) is 1-butan-2-yl-3-(3,4-dimethylphenyl)-1-methylthiourea.
What is the SMILES notation for 1-butan-2-yl-3-(3,4-dimethylphenyl)-1-methylthiourea?
The canonical SMILES for 1-butan-2-yl-3-(3,4-dimethylphenyl)-1-methylthiourea is CCC(C)N(C)C(=S)Nc1ccc(C)c(C)c1.
What is the InChIKey of 1-butan-2-yl-3-(3,4-dimethylphenyl)-1-methylthiourea?
The InChIKey is WLAKYIOETOWTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-6-12(4)16(5)14(17)15-13-8-7-10(2)11(3)9-13/h7-9,12H,6H2,1-5H3,(H,15,17).
What are the key properties of 1-butan-2-yl-3-(3,4-dimethylphenyl)-1-methylthiourea?
1-butan-2-yl-3-(3,4-dimethylphenyl)-1-methylthiourea has a molecular weight of 250.41 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(3,4-dimethylphenyl)-1-methylthiourea is sourced from PubChem (CID 3787039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).