5-[(4-tert-butylbenzoyl)carbamothioylamino]-2,4-dichlorobenzoic acid

C19H18Cl2N2O3S — CID 28686974

IUPAC5-[(4-tert-butylbenzoyl)carbamothioylamino]-2,4-dichlorobenzoic acid
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)c(Cl)cc2Cl)cc1
InChIInChI=1S/C19H18Cl2N2O3S/c1-19(2,3)11-6-4-10(5-7-11)16(24)23-18(27)22-15-8-12(17(25)26)13(20)9-14(15)21/h4-9H,1-3H3,(H,25,26)(H2,22,23,24,27)
InChIKeyGQAZWNYIBDLVFH-UHFFFAOYSA-N
MW425.34 g/mol
LogP5.12
Rot. Bonds3

About 5-[(4-tert-butylbenzoyl)carbamothioylamino]-2,4-dichlorobenzoic acid

5-[(4-tert-butylbenzoyl)carbamothioylamino]-2,4-dichlorobenzoic acid (PubChem CID 28686974) has the molecular formula C19H18Cl2N2O3S and a molecular weight of 425.34 g/mol. Its IUPAC name is 5-[(4-tert-butylbenzoyl)carbamothioylamino]-2,4-dichlorobenzoic acid.

Molecular Properties

Compound Name5-[(4-tert-butylbenzoyl)carbamothioylamino]-2,4-dichlorobenzoic acid
PubChem CID28686974
Molecular FormulaC19H18Cl2N2O3S
Molecular Weight425.34 g/mol
Exact Mass424.04
IUPAC Name5-[(4-tert-butylbenzoyl)carbamothioylamino]-2,4-dichlorobenzoic acid
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)c(Cl)cc2Cl)cc1
InChIInChI=1S/C19H18Cl2N2O3S/c1-19(2,3)11-6-4-10(5-7-11)16(24)23-18(27)22-15-8-12(17(25)26)13(20)9-14(15)21/h4-9H,1-3H3,(H,25,26)(H2,22,23,24,27)
InChIKeyGQAZWNYIBDLVFH-UHFFFAOYSA-N
XLogP5.12
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.34
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-5-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 28687511
2,4-dichloro-5-[(3,4-dimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688469
2,4-dichloro-5-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688013
N-[(4-amino-2-chlorophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 53371643
2,4-dichloro-5-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid
CID 28687675
4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 960741
4-fluoro-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 2281952
4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3793222
2-chloro-5-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoic acid
CID 28687379
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
CID 1327126
4-tert-butyl-N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 768730
4-chloro-3-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoic acid
CID 4505999

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylbenzoyl)carbamothioylamino]-2,4-dichlorobenzoic acid?
The IUPAC name of 5-[(4-tert-butylbenzoyl)carbamothioylamino]-2,4-dichlorobenzoic acid (CID 28686974) is 5-[(4-tert-butylbenzoyl)carbamothioylamino]-2,4-dichlorobenzoic acid.
What is the SMILES notation for 5-[(4-tert-butylbenzoyl)carbamothioylamino]-2,4-dichlorobenzoic acid?
The canonical SMILES for 5-[(4-tert-butylbenzoyl)carbamothioylamino]-2,4-dichlorobenzoic acid is CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cc(C(=O)O)c(Cl)cc2Cl)cc1.
What is the InChIKey of 5-[(4-tert-butylbenzoyl)carbamothioylamino]-2,4-dichlorobenzoic acid?
The InChIKey is GQAZWNYIBDLVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O3S/c1-19(2,3)11-6-4-10(5-7-11)16(24)23-18(27)22-15-8-12(17(25)26)13(20)9-14(15)21/h4-9H,1-3H3,(H,25,26)(H2,22,23,24,27).
What are the key properties of 5-[(4-tert-butylbenzoyl)carbamothioylamino]-2,4-dichlorobenzoic acid?
5-[(4-tert-butylbenzoyl)carbamothioylamino]-2,4-dichlorobenzoic acid has a molecular weight of 425.34 g/mol, XLogP of 5.12, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylbenzoyl)carbamothioylamino]-2,4-dichlorobenzoic acid is sourced from PubChem (CID 28686974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).