1-(3-chloro-4-methylphenyl)-3-(2-methylbutan-2-yl)thiourea

C13H19ClN2S — CID 19652794

IUPAC1-(3-chloro-4-methylphenyl)-3-(2-methylbutan-2-yl)thiourea
SMILESCCC(C)(C)NC(=S)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C13H19ClN2S/c1-5-13(3,4)16-12(17)15-10-7-6-9(2)11(14)8-10/h6-8H,5H2,1-4H3,(H2,15,16,17)
InChIKeySRJMZERXXAIXEN-UHFFFAOYSA-N
MW270.83 g/mol
LogP4.12
Rot. Bonds3

About 1-(3-chloro-4-methylphenyl)-3-(2-methylbutan-2-yl)thiourea

1-(3-chloro-4-methylphenyl)-3-(2-methylbutan-2-yl)thiourea (PubChem CID 19652794) has the molecular formula C13H19ClN2S and a molecular weight of 270.83 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-(2-methylbutan-2-yl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-(2-methylbutan-2-yl)thiourea
PubChem CID19652794
Molecular FormulaC13H19ClN2S
Molecular Weight270.83 g/mol
Exact Mass270.10
IUPAC Name1-(3-chloro-4-methylphenyl)-3-(2-methylbutan-2-yl)thiourea
SMILESCCC(C)(C)NC(=S)Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C13H19ClN2S/c1-5-13(3,4)16-12(17)15-10-7-6-9(2)11(14)8-10/h6-8H,5H2,1-4H3,(H2,15,16,17)
InChIKeySRJMZERXXAIXEN-UHFFFAOYSA-N
XLogP4.12
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.83
LogP ≤ 54.12
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-(3-chloro-4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 100709255
1-butan-2-yl-3-(3-chloro-4-methylphenyl)thiourea
CID 17263472
1-(3,4-dichlorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 19652237
1-(3-chloro-4-methylphenyl)-3-(4-chloro-3-methylphenyl)thiourea
CID 53489424
1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 19649646
1-(4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652777
1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 5017952
1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 17283512
1-(3-chloro-4-methylphenyl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672727
1-(4-acetylphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 17279719
1-(3-chloro-4-methylphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 19649925
3-chloro-N-(3-chloro-4-methylphenyl)-2,2-dimethylpropanamide
CID 63679947

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(2-methylbutan-2-yl)thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(2-methylbutan-2-yl)thiourea (CID 19652794) is 1-(3-chloro-4-methylphenyl)-3-(2-methylbutan-2-yl)thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-(2-methylbutan-2-yl)thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-(2-methylbutan-2-yl)thiourea is CCC(C)(C)NC(=S)Nc1ccc(C)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-(2-methylbutan-2-yl)thiourea?
The InChIKey is SRJMZERXXAIXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2S/c1-5-13(3,4)16-12(17)15-10-7-6-9(2)11(14)8-10/h6-8H,5H2,1-4H3,(H2,15,16,17).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-(2-methylbutan-2-yl)thiourea?
1-(3-chloro-4-methylphenyl)-3-(2-methylbutan-2-yl)thiourea has a molecular weight of 270.83 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-(2-methylbutan-2-yl)thiourea is sourced from PubChem (CID 19652794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).