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

C22H21BrN2S — CID 100747302

IUPAC1-(3-bromophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
SMILESCc1ccc([C@@H](NC(=S)Nc2cccc(Br)c2)c2ccccc2)c(C)c1
InChIInChI=1S/C22H21BrN2S/c1-15-11-12-20(16(2)13-15)21(17-7-4-3-5-8-17)25-22(26)24-19-10-6-9-18(23)14-19/h3-14,21H,1-2H3,(H2,24,25,26)/t21-/m0/s1
InChIKeyZKTCTQNEEDDYKO-NRFANRHFSA-N
MW425.40 g/mol
LogP6.14
Rot. Bonds4

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

1-(3-bromophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea (PubChem CID 100747302) has the molecular formula C22H21BrN2S and a molecular weight of 425.40 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
PubChem CID100747302
Molecular FormulaC22H21BrN2S
Molecular Weight425.40 g/mol
Exact Mass424.06
IUPAC Name1-(3-bromophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
SMILESCc1ccc([C@@H](NC(=S)Nc2cccc(Br)c2)c2ccccc2)c(C)c1
InChIInChI=1S/C22H21BrN2S/c1-15-11-12-20(16(2)13-15)21(17-7-4-3-5-8-17)25-22(26)24-19-10-6-9-18(23)14-19/h3-14,21H,1-2H3,(H2,24,25,26)/t21-/m0/s1
InChIKeyZKTCTQNEEDDYKO-NRFANRHFSA-N
XLogP6.14
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.40
LogP ≤ 56.14
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-[(2-methylphenyl)-phenylmethyl]thiourea
CID 133215701
1-(3-bromophenyl)-3-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100726609
1-(3-chlorophenyl)-3-[(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 133218243
1-(4-bromo-3-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747585
1-benzhydryl-3-(3-methylphenyl)thiourea
CID 19651934
ethyl 3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100747667
1-(3-bromophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746464
1-(3-methylphenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216260
1-(3-bromophenyl)-3-[(R)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9236941
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
1-(2-chlorophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea
CID 100747275

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea (CID 100747302) is 1-(3-bromophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea is Cc1ccc([C@@H](NC(=S)Nc2cccc(Br)c2)c2ccccc2)c(C)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea?
The InChIKey is ZKTCTQNEEDDYKO-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21BrN2S/c1-15-11-12-20(16(2)13-15)21(17-7-4-3-5-8-17)25-22(26)24-19-10-6-9-18(23)14-19/h3-14,21H,1-2H3,(H2,24,25,26)/t21-/m0/s1.
What are the key properties of 1-(3-bromophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea?
1-(3-bromophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea has a molecular weight of 425.40 g/mol, XLogP of 6.14, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[(S)-(2,4-dimethylphenyl)-phenylmethyl]thiourea is sourced from PubChem (CID 100747302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).