5-bromo-2-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]benzoic acid

C16H12BrClN2O3S2 — CID 4513974

IUPAC5-bromo-2-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]benzoic acid
SMILESO=C(CSc1ccc(Cl)cc1)NC(=S)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C16H12BrClN2O3S2/c17-9-1-6-13(12(7-9)15(22)23)19-16(24)20-14(21)8-25-11-4-2-10(18)3-5-11/h1-7H,8H2,(H,22,23)(H2,19,20,21,24)
InChIKeyPNYVSXNJRPLZDH-UHFFFAOYSA-N
MW459.77 g/mol
LogP4.41
Rot. Bonds5

About 5-bromo-2-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]benzoic acid

5-bromo-2-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]benzoic acid (PubChem CID 4513974) has the molecular formula C16H12BrClN2O3S2 and a molecular weight of 459.77 g/mol. Its IUPAC name is 5-bromo-2-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]benzoic acid
PubChem CID4513974
Molecular FormulaC16H12BrClN2O3S2
Molecular Weight459.77 g/mol
Exact Mass457.92
IUPAC Name5-bromo-2-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]benzoic acid
SMILESO=C(CSc1ccc(Cl)cc1)NC(=S)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C16H12BrClN2O3S2/c17-9-1-6-13(12(7-9)15(22)23)19-16(24)20-14(21)8-25-11-4-2-10(18)3-5-11/h1-7H,8H2,(H,22,23)(H2,19,20,21,24)
InChIKeyPNYVSXNJRPLZDH-UHFFFAOYSA-N
XLogP4.41
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.77
LogP ≤ 54.41
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

2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-5-methylbenzoic acid
CID 4188338
2-(4-chlorophenyl)sulfanyl-N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]acetamide
CID 23903859
5-bromo-2-[(3-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 4513781
2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5-chlorobenzoic acid
CID 1304122
2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 1018720
N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 23762892
N-(4-bromo-2-chlorophenyl)-2-(4-hydroxyphenyl)sulfanylacetamide
CID 47263024
2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-4,5-dimethoxybenzoic acid
CID 24991816
5-chloro-2-(hexanoylcarbamothioylamino)benzoic acid
CID 3474363
5-bromo-2-[[2-(4-tert-butylphenoxy)acetyl]carbamothioylamino]benzoic acid
CID 4514200
N-(5-bromo-2-pyridinyl)-2-(4-chlorophenyl)sulfanylacetamide
CID 1325893
5-chloro-2-[(2,5-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3494401

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]benzoic acid?
The IUPAC name of 5-bromo-2-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]benzoic acid (CID 4513974) is 5-bromo-2-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 5-bromo-2-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 5-bromo-2-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]benzoic acid is O=C(CSc1ccc(Cl)cc1)NC(=S)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]benzoic acid?
The InChIKey is PNYVSXNJRPLZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN2O3S2/c17-9-1-6-13(12(7-9)15(22)23)19-16(24)20-14(21)8-25-11-4-2-10(18)3-5-11/h1-7H,8H2,(H,22,23)(H2,19,20,21,24).
What are the key properties of 5-bromo-2-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]benzoic acid?
5-bromo-2-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]benzoic acid has a molecular weight of 459.77 g/mol, XLogP of 4.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[2-(4-chlorophenyl)sulfanylacetyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 4513974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).