methyl 4-[(2,3-dimethylphenyl)carbamothioylcarbamoyl]benzoate

C18H18N2O3S — CID 17178529

IUPACmethyl 4-[(2,3-dimethylphenyl)carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C18H18N2O3S/c1-11-5-4-6-15(12(11)2)19-18(24)20-16(21)13-7-9-14(10-8-13)17(22)23-3/h4-10H,1-3H3,(H2,19,20,21,24)
InChIKeyATBOIXKNTUIKMP-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.22
Rot. Bonds3

About methyl 4-[(2,3-dimethylphenyl)carbamothioylcarbamoyl]benzoate

methyl 4-[(2,3-dimethylphenyl)carbamothioylcarbamoyl]benzoate (PubChem CID 17178529) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 4-[(2,3-dimethylphenyl)carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2,3-dimethylphenyl)carbamothioylcarbamoyl]benzoate
PubChem CID17178529
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Namemethyl 4-[(2,3-dimethylphenyl)carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)Nc2cccc(C)c2C)cc1
InChIInChI=1S/C18H18N2O3S/c1-11-5-4-6-15(12(11)2)19-18(24)20-16(21)13-7-9-14(10-8-13)17(22)23-3/h4-10H,1-3H3,(H2,19,20,21,24)
InChIKeyATBOIXKNTUIKMP-UHFFFAOYSA-N
XLogP3.22
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-(phenylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178462
N-[(2,3-dimethylphenyl)carbamothioyl]-3-nitrobenzamide
CID 4023124
1-[(4-chlorobenzoyl)amino]-3-(2,3-dimethylphenyl)thiourea
CID 4873617
2-methyl-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 833963
methyl 4-[[2-(tert-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178571
3-[(4-iodobenzoyl)carbamothioylamino]-2-methylbenzoic acid
CID 4507526
methyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate
CID 918694
N-[[2-(2-methylphenyl)phenyl]carbamothioyl]benzamide
CID 15175518
4-tert-butyl-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760825
4-chloro-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760801
methyl 4-[[6-[(2,3-dimethylphenyl)carbamoyl]-3-pyridinyl]amino]benzoate
CID 109198302
N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide
CID 46761550

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2,3-dimethylphenyl)carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[(2,3-dimethylphenyl)carbamothioylcarbamoyl]benzoate (CID 17178529) is methyl 4-[(2,3-dimethylphenyl)carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(2,3-dimethylphenyl)carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[(2,3-dimethylphenyl)carbamothioylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NC(=S)Nc2cccc(C)c2C)cc1.
What is the InChIKey of methyl 4-[(2,3-dimethylphenyl)carbamothioylcarbamoyl]benzoate?
The InChIKey is ATBOIXKNTUIKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-11-5-4-6-15(12(11)2)19-18(24)20-16(21)13-7-9-14(10-8-13)17(22)23-3/h4-10H,1-3H3,(H2,19,20,21,24).
What are the key properties of methyl 4-[(2,3-dimethylphenyl)carbamothioylcarbamoyl]benzoate?
methyl 4-[(2,3-dimethylphenyl)carbamothioylcarbamoyl]benzoate has a molecular weight of 342.42 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2,3-dimethylphenyl)carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17178529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).