1-(4-butyl-2-methylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea

C19H22Cl2N2S — CID 3683880

IUPAC1-(4-butyl-2-methylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
SMILESCCCCc1ccc(NC(=S)NCc2ccc(Cl)cc2Cl)c(C)c1
InChIInChI=1S/C19H22Cl2N2S/c1-3-4-5-14-6-9-18(13(2)10-14)23-19(24)22-12-15-7-8-16(20)11-17(15)21/h6-11H,3-5,12H2,1-2H3,(H2,22,23,24)
InChIKeyADOSOFWACJUFEK-UHFFFAOYSA-N
MW381.37 g/mol
LogP6.13
Rot. Bonds6

About 1-(4-butyl-2-methylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea

1-(4-butyl-2-methylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea (PubChem CID 3683880) has the molecular formula C19H22Cl2N2S and a molecular weight of 381.37 g/mol. Its IUPAC name is 1-(4-butyl-2-methylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-butyl-2-methylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
PubChem CID3683880
Molecular FormulaC19H22Cl2N2S
Molecular Weight381.37 g/mol
Exact Mass380.09
IUPAC Name1-(4-butyl-2-methylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
SMILESCCCCc1ccc(NC(=S)NCc2ccc(Cl)cc2Cl)c(C)c1
InChIInChI=1S/C19H22Cl2N2S/c1-3-4-5-14-6-9-18(13(2)10-14)23-19(24)22-12-15-7-8-16(20)11-17(15)21/h6-11H,3-5,12H2,1-2H3,(H2,22,23,24)
InChIKeyADOSOFWACJUFEK-UHFFFAOYSA-N
XLogP6.13
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.37
LogP ≤ 56.13
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-(4-butyl-2-methylphenyl)-3-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]thiourea
CID 3772234
1-(4-bromo-2-chlorophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 19649605
1-(2,4-dichlorophenyl)-3-octylthiourea
CID 17262672
N-[(2,4-dichlorophenyl)methylcarbamothioyl]pentanamide
CID 46762734
1-(2,4-dichlorophenyl)-3-propylthiourea
CID 2281624
1-(4-butyl-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]thiourea
CID 3854147
1-[(2-bromophenyl)methyl]-3-(4-chloro-2-methylphenyl)thiourea
CID 3482975
N-(4-butyl-2-methylphenyl)-2-methylpropanamide
CID 86731579
methyl 6-[(4-butyl-2-methylphenyl)carbamothioylamino]hexanoate
CID 3761063
1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 799681
1-(5-chloro-2-methylphenyl)-3-propylthiourea
CID 6992117
1-[(4-chloro-2-fluorophenyl)methyl]-3-(2-chloro-4-methylphenyl)thiourea
CID 3773394

Frequently Asked Questions

What is the IUPAC name of 1-(4-butyl-2-methylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea?
The IUPAC name of 1-(4-butyl-2-methylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea (CID 3683880) is 1-(4-butyl-2-methylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea.
What is the SMILES notation for 1-(4-butyl-2-methylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea?
The canonical SMILES for 1-(4-butyl-2-methylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea is CCCCc1ccc(NC(=S)NCc2ccc(Cl)cc2Cl)c(C)c1.
What is the InChIKey of 1-(4-butyl-2-methylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea?
The InChIKey is ADOSOFWACJUFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2S/c1-3-4-5-14-6-9-18(13(2)10-14)23-19(24)22-12-15-7-8-16(20)11-17(15)21/h6-11H,3-5,12H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(4-butyl-2-methylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea?
1-(4-butyl-2-methylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea has a molecular weight of 381.37 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butyl-2-methylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea is sourced from PubChem (CID 3683880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).