4-[[(4-bromophenyl)methyl-[(2-methylphenyl)carbamothioyl]amino]methyl]benzoic acid

C23H21BrN2O2S — CID 4246214

IUPAC4-[[(4-bromophenyl)methyl-[(2-methylphenyl)carbamothioyl]amino]methyl]benzoic acid
SMILESCc1ccccc1NC(=S)N(Cc1ccc(Br)cc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H21BrN2O2S/c1-16-4-2-3-5-21(16)25-23(29)26(15-18-8-12-20(24)13-9-18)14-17-6-10-19(11-7-17)22(27)28/h2-13H,14-15H2,1H3,(H,25,29)(H,27,28)
InChIKeyNNCXGQYJBTXZKC-UHFFFAOYSA-N
MW469.40 g/mol
LogP5.85
Rot. Bonds6

About 4-[[(4-bromophenyl)methyl-[(2-methylphenyl)carbamothioyl]amino]methyl]benzoic acid

4-[[(4-bromophenyl)methyl-[(2-methylphenyl)carbamothioyl]amino]methyl]benzoic acid (PubChem CID 4246214) has the molecular formula C23H21BrN2O2S and a molecular weight of 469.40 g/mol. Its IUPAC name is 4-[[(4-bromophenyl)methyl-[(2-methylphenyl)carbamothioyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4-bromophenyl)methyl-[(2-methylphenyl)carbamothioyl]amino]methyl]benzoic acid
PubChem CID4246214
Molecular FormulaC23H21BrN2O2S
Molecular Weight469.40 g/mol
Exact Mass468.05
IUPAC Name4-[[(4-bromophenyl)methyl-[(2-methylphenyl)carbamothioyl]amino]methyl]benzoic acid
SMILESCc1ccccc1NC(=S)N(Cc1ccc(Br)cc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H21BrN2O2S/c1-16-4-2-3-5-21(16)25-23(29)26(15-18-8-12-20(24)13-9-18)14-17-6-10-19(11-7-17)22(27)28/h2-13H,14-15H2,1H3,(H,25,29)(H,27,28)
InChIKeyNNCXGQYJBTXZKC-UHFFFAOYSA-N
XLogP5.85
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.40
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1-dibenzyl-3-(2-methylphenyl)thiourea
CID 8619937
4-[[2-(2-methylanilino)-2-oxoethyl]sulfinylmethyl]benzoic acid
CID 123106760
1-benzyl-3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]thiourea
CID 4294910
1-benzyl-3-(2-methylphenyl)-1-propan-2-ylthiourea
CID 8616181
4-N-benzyl-4-N-methyl-1-N-(2-methylphenyl)benzene-1,4-dicarboxamide
CID 109047105
1-amino-1-benzyl-3-(4-bromo-2-methylphenyl)thiourea
CID 134112957
3-benzamido-N-[(4-bromophenyl)methyl]-N,4-dimethylbenzamide
CID 55630306
1,1-dibutyl-3-(2-methylphenyl)thiourea
CID 19653127
1-(4-bromophenyl)-3-(2-methylanilino)prop-2-en-1-one
CID 799106
1,1-dibenzyl-3-(2-methoxyphenyl)thiourea
CID 3583218
2-[(4-bromobenzoyl)-[(4-bromophenyl)methyl]amino]-N-(2,4-dimethylphenyl)benzamide
CID 3550753
4-[[(3,4-dimethoxyphenyl)methyl-[(4-methylphenyl)carbamothioyl]amino]methyl]benzoic acid
CID 3335152

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromophenyl)methyl-[(2-methylphenyl)carbamothioyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[(4-bromophenyl)methyl-[(2-methylphenyl)carbamothioyl]amino]methyl]benzoic acid (CID 4246214) is 4-[[(4-bromophenyl)methyl-[(2-methylphenyl)carbamothioyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4-bromophenyl)methyl-[(2-methylphenyl)carbamothioyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(4-bromophenyl)methyl-[(2-methylphenyl)carbamothioyl]amino]methyl]benzoic acid is Cc1ccccc1NC(=S)N(Cc1ccc(Br)cc1)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(4-bromophenyl)methyl-[(2-methylphenyl)carbamothioyl]amino]methyl]benzoic acid?
The InChIKey is NNCXGQYJBTXZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O2S/c1-16-4-2-3-5-21(16)25-23(29)26(15-18-8-12-20(24)13-9-18)14-17-6-10-19(11-7-17)22(27)28/h2-13H,14-15H2,1H3,(H,25,29)(H,27,28).
What are the key properties of 4-[[(4-bromophenyl)methyl-[(2-methylphenyl)carbamothioyl]amino]methyl]benzoic acid?
4-[[(4-bromophenyl)methyl-[(2-methylphenyl)carbamothioyl]amino]methyl]benzoic acid has a molecular weight of 469.40 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-bromophenyl)methyl-[(2-methylphenyl)carbamothioyl]amino]methyl]benzoic acid is sourced from PubChem (CID 4246214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).