1-(4-bromo-3-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea

C22H20BrClN2S — CID 100747585

IUPAC1-(4-bromo-3-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
SMILESCc1ccc([C@@H](NC(=S)Nc2ccc(Br)c(Cl)c2)c2ccccc2)c(C)c1
InChIInChI=1S/C22H20BrClN2S/c1-14-8-10-18(15(2)12-14)21(16-6-4-3-5-7-16)26-22(27)25-17-9-11-19(23)20(24)13-17/h3-13,21H,1-2H3,(H2,25,26,27)/t21-/m0/s1
InChIKeyHNMFELHJIFUESN-NRFANRHFSA-N
MW459.84 g/mol
LogP6.80
Rot. Bonds4

About 1-(4-bromo-3-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea

1-(4-bromo-3-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea (PubChem CID 100747585) has the molecular formula C22H20BrClN2S and a molecular weight of 459.84 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
PubChem CID100747585
Molecular FormulaC22H20BrClN2S
Molecular Weight459.84 g/mol
Exact Mass458.02
IUPAC Name1-(4-bromo-3-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
SMILESCc1ccc([C@@H](NC(=S)Nc2ccc(Br)c(Cl)c2)c2ccccc2)c(C)c1
InChIInChI=1S/C22H20BrClN2S/c1-14-8-10-18(15(2)12-14)21(16-6-4-3-5-7-16)26-22(27)25-17-9-11-19(23)20(24)13-17/h3-13,21H,1-2H3,(H2,25,26,27)/t21-/m0/s1
InChIKeyHNMFELHJIFUESN-NRFANRHFSA-N
XLogP6.80
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.84
LogP ≤ 56.80
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-bromophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747302
1-(3-chlorophenyl)-3-[(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 133218243
1-(2-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747275
1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 100747576
1-[(R)-(2,4-dimethylphenyl)-phenylmethyl]-3-(4-ethoxyphenyl)thiourea
CID 100747354
4-[[(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 133218298
1-(3-chloro-4-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216282
1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-(2-methylphenyl)ethyl]thiourea
CID 100744119
1-benzhydryl-3-(3-methylphenyl)thiourea
CID 19651934
1-[(S)-(2,4-dimethylphenyl)-phenylmethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100747696
1-(4-bromo-3-chlorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 100654365
1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216260

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea (CID 100747585) is 1-(4-bromo-3-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea is Cc1ccc([C@@H](NC(=S)Nc2ccc(Br)c(Cl)c2)c2ccccc2)c(C)c1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea?
The InChIKey is HNMFELHJIFUESN-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20BrClN2S/c1-14-8-10-18(15(2)12-14)21(16-6-4-3-5-7-16)26-22(27)25-17-9-11-19(23)20(24)13-17/h3-13,21H,1-2H3,(H2,25,26,27)/t21-/m0/s1.
What are the key properties of 1-(4-bromo-3-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea?
1-(4-bromo-3-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea has a molecular weight of 459.84 g/mol, XLogP of 6.80, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea is sourced from PubChem (CID 100747585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).