2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]benzoic acid

C16H12Cl2N2O4S — CID 4506814

IUPAC2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCOc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccccc1C(=O)O
InChIInChI=1S/C16H12Cl2N2O4S/c1-24-13-10(6-8(17)7-11(13)18)14(21)20-16(25)19-12-5-3-2-4-9(12)15(22)23/h2-7H,1H3,(H,22,23)(H2,19,20,21,25)
InChIKeyPEPZXINJTVXBDP-UHFFFAOYSA-N
MW399.26 g/mol
LogP3.83
Rot. Bonds4

About 2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]benzoic acid

2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]benzoic acid (PubChem CID 4506814) has the molecular formula C16H12Cl2N2O4S and a molecular weight of 399.26 g/mol. Its IUPAC name is 2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]benzoic acid
PubChem CID4506814
Molecular FormulaC16H12Cl2N2O4S
Molecular Weight399.26 g/mol
Exact Mass397.99
IUPAC Name2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]benzoic acid
SMILESCOc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccccc1C(=O)O
InChIInChI=1S/C16H12Cl2N2O4S/c1-24-13-10(6-8(17)7-11(13)18)14(21)20-16(25)19-12-5-3-2-4-9(12)15(22)23/h2-7H,1H3,(H,22,23)(H2,19,20,21,25)
InChIKeyPEPZXINJTVXBDP-UHFFFAOYSA-N
XLogP3.83
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.26
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-2-methoxy-N-(naphthalen-1-ylcarbamothioyl)benzamide
CID 1048337
2-[(2-chloro-5-methylbenzoyl)carbamothioylamino]benzoic acid
CID 58190030
2-[(4-bromo-3-methoxynaphthalene-2-carbonyl)carbamothioylamino]benzoic acid
CID 17103881
2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 3249221
3,5-dichloro-N-(2-fluorophenyl)-2-methoxybenzamide
CID 2993805
3,5-dichloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17109734
5-chloro-2-[(2,5-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3494401
3,5-dichloro-N-[(4-ethylphenyl)carbamothioyl]-2-methoxybenzamide
CID 5068179
2,4-dichloro-5-[(3,5-dichloro-2-methoxybenzoyl)amino]benzoic acid
CID 28671927
3,5-dichloro-N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-methoxybenzamide
CID 5254358
2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504567
2-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2190152

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]benzoic acid (CID 4506814) is 2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]benzoic acid is COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is PEPZXINJTVXBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O4S/c1-24-13-10(6-8(17)7-11(13)18)14(21)20-16(25)19-12-5-3-2-4-9(12)15(22)23/h2-7H,1H3,(H,22,23)(H2,19,20,21,25).
What are the key properties of 2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]benzoic acid?
2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 399.26 g/mol, XLogP of 3.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 4506814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).