3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid

C16H12Cl2N2O4S — CID 1328927

IUPAC3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2N2O4S/c1-24-13-5-3-9(15(22)23)7-12(13)19-16(25)20-14(21)8-2-4-10(17)11(18)6-8/h2-7H,1H3,(H,22,23)(H2,19,20,21,25)
InChIKeyIZTAVJOIEZSDRN-UHFFFAOYSA-N
MW399.26 g/mol
LogP3.83
Rot. Bonds4

About 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid

3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid (PubChem CID 1328927) has the molecular formula C16H12Cl2N2O4S and a molecular weight of 399.26 g/mol. Its IUPAC name is 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid
PubChem CID1328927
Molecular FormulaC16H12Cl2N2O4S
Molecular Weight399.26 g/mol
Exact Mass397.99
IUPAC Name3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H12Cl2N2O4S/c1-24-13-5-3-9(15(22)23)7-12(13)19-16(25)20-14(21)8-2-4-10(17)11(18)6-8/h2-7H,1H3,(H,22,23)(H2,19,20,21,25)
InChIKeyIZTAVJOIEZSDRN-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-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 22778973
4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3793222
3-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-4-methylbenzoic acid
CID 5183804
4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688493
3-[(3-chloro-4-methoxybenzoyl)amino]-4-methoxybenzoic acid
CID 28673376
4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid
CID 4505999
4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 91673621
3-[(4-ethoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 28701519
2,4-dichloro-5-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688013
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,4-dichlorobenzamide
CID 3781166
3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
CID 1303806
4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 960741

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid (CID 1328927) is 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid?
The InChIKey is IZTAVJOIEZSDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O4S/c1-24-13-5-3-9(15(22)23)7-12(13)19-16(25)20-14(21)8-2-4-10(17)11(18)6-8/h2-7H,1H3,(H,22,23)(H2,19,20,21,25).
What are the key properties of 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid?
3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-methoxybenzoic 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 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 1328927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).