4-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]benzoic acid

C17H18N2O2S — CID 971503

IUPAC4-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]benzoic acid
SMILESCc1ccc(CNC(=S)Nc2cc(C(=O)O)ccc2C)cc1
InChIInChI=1S/C17H18N2O2S/c1-11-3-6-13(7-4-11)10-18-17(22)19-15-9-14(16(20)21)8-5-12(15)2/h3-9H,10H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyVQGCUXRDPOSANH-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.49
Rot. Bonds4

About 4-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]benzoic acid

4-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]benzoic acid (PubChem CID 971503) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 4-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]benzoic acid
PubChem CID971503
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name4-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]benzoic acid
SMILESCc1ccc(CNC(=S)Nc2cc(C(=O)O)ccc2C)cc1
InChIInChI=1S/C17H18N2O2S/c1-11-3-6-13(7-4-11)10-18-17(22)19-15-9-14(16(20)21)8-5-12(15)2/h3-9H,10H2,1-2H3,(H,20,21)(H2,18,19,22)
InChIKeyVQGCUXRDPOSANH-UHFFFAOYSA-N
XLogP3.49
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-[(4-methylphenyl)methylamino]benzoic acid
CID 17058925
3-[[4-(bromomethyl)benzoyl]amino]-4-methylbenzoic acid
CID 102851169
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
3-[[1-(benzylcarbamoylamino)cyclopentanecarbonyl]amino]-4-methylbenzoic acid
CID 119219361
3-[[2-(4-chlorophenyl)acetyl]amino]-4-methylbenzoic acid
CID 893334
N-(2,5-dimethylphenyl)-2-[(4-methylphenyl)methylcarbamoylamino]acetamide
CID 24604643
3-[(4-ethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 2995268
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
3-[2-(5-carboxy-2-methylphenyl)hydrazinyl]-4-methylbenzoic acid
CID 134880122
1-(2,5-dimethylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075864
methyl 4-methyl-3-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylcarbamothioylamino]benzoate
CID 100724003

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]benzoic acid?
The IUPAC name of 4-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]benzoic acid (CID 971503) is 4-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]benzoic acid?
The canonical SMILES for 4-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]benzoic acid is Cc1ccc(CNC(=S)Nc2cc(C(=O)O)ccc2C)cc1.
What is the InChIKey of 4-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]benzoic acid?
The InChIKey is VQGCUXRDPOSANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-11-3-6-13(7-4-11)10-18-17(22)19-15-9-14(16(20)21)8-5-12(15)2/h3-9H,10H2,1-2H3,(H,20,21)(H2,18,19,22).
What are the key properties of 4-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]benzoic acid?
4-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]benzoic acid has a molecular weight of 314.41 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(4-methylphenyl)methylcarbamothioylamino]benzoic acid is sourced from PubChem (CID 971503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).