1-butyl-3-(4-chloro-2-methylphenyl)-1-methylthiourea

C13H19ClN2S — CID 54185500

IUPAC1-butyl-3-(4-chloro-2-methylphenyl)-1-methylthiourea
SMILESCCCCN(C)C(=S)Nc1ccc(Cl)cc1C
InChIInChI=1S/C13H19ClN2S/c1-4-5-8-16(3)13(17)15-12-7-6-11(14)9-10(12)2/h6-7,9H,4-5,8H2,1-3H3,(H,15,17)
InChIKeyPEURFKCGLKQRBV-UHFFFAOYSA-N
MW270.83 g/mol
LogP4.08
Rot. Bonds4

About 1-butyl-3-(4-chloro-2-methylphenyl)-1-methylthiourea

1-butyl-3-(4-chloro-2-methylphenyl)-1-methylthiourea (PubChem CID 54185500) has the molecular formula C13H19ClN2S and a molecular weight of 270.83 g/mol. Its IUPAC name is 1-butyl-3-(4-chloro-2-methylphenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-butyl-3-(4-chloro-2-methylphenyl)-1-methylthiourea
PubChem CID54185500
Molecular FormulaC13H19ClN2S
Molecular Weight270.83 g/mol
Exact Mass270.10
IUPAC Name1-butyl-3-(4-chloro-2-methylphenyl)-1-methylthiourea
SMILESCCCCN(C)C(=S)Nc1ccc(Cl)cc1C
InChIInChI=1S/C13H19ClN2S/c1-4-5-8-16(3)13(17)15-12-7-6-11(14)9-10(12)2/h6-7,9H,4-5,8H2,1-3H3,(H,15,17)
InChIKeyPEURFKCGLKQRBV-UHFFFAOYSA-N
XLogP4.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.83
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-(4-chloro-2-methylanilino)-N-methylacetamide
CID 109006202
N-butyl-5-(4-chloro-2-methylanilino)-N-methylpyrazine-2-carboxamide
CID 109288269
3-(4-butan-2-yl-2-propan-2-ylphenyl)-1-butyl-1-methylthiourea
CID 134119541
1-amino-1-benzyl-3-(4-chloro-2-methylphenyl)thiourea
CID 134112958
2-[3-aminopropyl(methyl)amino]-N-(4-chloro-2-methylphenyl)acetamide
CID 81492824
1,1-dibutyl-3-(2-methylphenyl)thiourea
CID 19653127
1,1-dibutyl-3-(3-chlorophenyl)thiourea
CID 3807195
N-(4-chloro-2-methylphenyl)-2-(pentylamino)acetamide
CID 109005960
3-(4-chloro-2-methylphenyl)-1,1-dimethylurea
CID 551912
3-(4-chloro-2-methylphenyl)-1-[(2,2-dichlorocyclopropyl)methyl]-1-propan-2-ylthiourea
CID 134087727
N-(4-chloro-2-methylphenyl)-2-(dimethylamino)acetamide
CID 25250427
N-(4-chloro-2-methylphenyl)-2-ethylbutanamide
CID 882107

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(4-chloro-2-methylphenyl)-1-methylthiourea?
The IUPAC name of 1-butyl-3-(4-chloro-2-methylphenyl)-1-methylthiourea (CID 54185500) is 1-butyl-3-(4-chloro-2-methylphenyl)-1-methylthiourea.
What is the SMILES notation for 1-butyl-3-(4-chloro-2-methylphenyl)-1-methylthiourea?
The canonical SMILES for 1-butyl-3-(4-chloro-2-methylphenyl)-1-methylthiourea is CCCCN(C)C(=S)Nc1ccc(Cl)cc1C.
What is the InChIKey of 1-butyl-3-(4-chloro-2-methylphenyl)-1-methylthiourea?
The InChIKey is PEURFKCGLKQRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2S/c1-4-5-8-16(3)13(17)15-12-7-6-11(14)9-10(12)2/h6-7,9H,4-5,8H2,1-3H3,(H,15,17).
What are the key properties of 1-butyl-3-(4-chloro-2-methylphenyl)-1-methylthiourea?
1-butyl-3-(4-chloro-2-methylphenyl)-1-methylthiourea has a molecular weight of 270.83 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(4-chloro-2-methylphenyl)-1-methylthiourea is sourced from PubChem (CID 54185500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).