3-chloro-5-[(4-chlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid

C16H12Cl2N2O4S — CID 28687195

IUPAC3-chloro-5-[(4-chlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid
SMILESCOc1c(Cl)cc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H12Cl2N2O4S/c1-24-13-11(18)6-9(15(22)23)7-12(13)19-16(25)20-14(21)8-2-4-10(17)5-3-8/h2-7H,1H3,(H,22,23)(H2,19,20,21,25)
InChIKeyBWZXAHSESMAUGQ-UHFFFAOYSA-N
MW399.26 g/mol
LogP3.83
Rot. Bonds4

About 3-chloro-5-[(4-chlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid

3-chloro-5-[(4-chlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid (PubChem CID 28687195) has the molecular formula C16H12Cl2N2O4S and a molecular weight of 399.26 g/mol. Its IUPAC name is 3-chloro-5-[(4-chlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-chloro-5-[(4-chlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid
PubChem CID28687195
Molecular FormulaC16H12Cl2N2O4S
Molecular Weight399.26 g/mol
Exact Mass397.99
IUPAC Name3-chloro-5-[(4-chlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid
SMILESCOc1c(Cl)cc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H12Cl2N2O4S/c1-24-13-11(18)6-9(15(22)23)7-12(13)19-16(25)20-14(21)8-2-4-10(17)5-3-8/h2-7H,1H3,(H,22,23)(H2,19,20,21,25)
InChIKeyBWZXAHSESMAUGQ-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-chloro-5-[(4-chlorobenzoyl)amino]-4-methoxybenzoic acid
CID 28667648
3-chloro-4-methoxy-5-[(3-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 28687773
3-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 22778973
3,5-dichloro-4-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 50849927
3,5-dichloro-4-[(3,5-dichloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 50849892
3-chloro-5-[(3,4-dichlorobenzoyl)amino]-4-methoxybenzoic acid
CID 28668233
4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688493
3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 1328927
3-(benzoylcarbamothioylamino)-4,5-dichlorobenzoic acid
CID 91688333
4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 960741
3-chloro-4-methoxy-5-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688204
4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3793222

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(4-chlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-chloro-5-[(4-chlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid (CID 28687195) is 3-chloro-5-[(4-chlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-chloro-5-[(4-chlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-chloro-5-[(4-chlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid is COc1c(Cl)cc(C(=O)O)cc1NC(=S)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-chloro-5-[(4-chlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid?
The InChIKey is BWZXAHSESMAUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O4S/c1-24-13-11(18)6-9(15(22)23)7-12(13)19-16(25)20-14(21)8-2-4-10(17)5-3-8/h2-7H,1H3,(H,22,23)(H2,19,20,21,25).
What are the key properties of 3-chloro-5-[(4-chlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid?
3-chloro-5-[(4-chlorobenzoyl)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-chloro-5-[(4-chlorobenzoyl)carbamothioylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 28687195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).