methyl 4-[(6-chloro-3-pyridinyl)carbamothioylcarbamoyl]benzoate

C15H12ClN3O3S — CID 54788163

IUPACmethyl 4-[(6-chloro-3-pyridinyl)carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)Nc2ccc(Cl)nc2)cc1
InChIInChI=1S/C15H12ClN3O3S/c1-22-14(21)10-4-2-9(3-5-10)13(20)19-15(23)18-11-6-7-12(16)17-8-11/h2-8H,1H3,(H2,18,19,20,23)
InChIKeyQKDHMUWBDJEESX-UHFFFAOYSA-N
MW349.80 g/mol
LogP2.65
Rot. Bonds3

About methyl 4-[(6-chloro-3-pyridinyl)carbamothioylcarbamoyl]benzoate

methyl 4-[(6-chloro-3-pyridinyl)carbamothioylcarbamoyl]benzoate (PubChem CID 54788163) has the molecular formula C15H12ClN3O3S and a molecular weight of 349.80 g/mol. Its IUPAC name is methyl 4-[(6-chloro-3-pyridinyl)carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6-chloro-3-pyridinyl)carbamothioylcarbamoyl]benzoate
PubChem CID54788163
Molecular FormulaC15H12ClN3O3S
Molecular Weight349.80 g/mol
Exact Mass349.03
IUPAC Namemethyl 4-[(6-chloro-3-pyridinyl)carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NC(=S)Nc2ccc(Cl)nc2)cc1
InChIInChI=1S/C15H12ClN3O3S/c1-22-14(21)10-4-2-9(3-5-10)13(20)19-15(23)18-11-6-7-12(16)17-8-11/h2-8H,1H3,(H2,18,19,20,23)
InChIKeyQKDHMUWBDJEESX-UHFFFAOYSA-N
XLogP2.65
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-methoxybenzamide
CID 54788297
4-bromo-N-[(6-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 54791443
N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-pentoxybenzamide
CID 54788165
methyl 4-[(3-chloro-4-methylphenyl)carbamothioylcarbamoyl]benzoate
CID 17178527
methyl 4-[(4-bromobenzoyl)carbamothioylamino]benzoate
CID 54791953
methyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17353758
6-chloro-N-[(4-pentoxyphenyl)carbamothioyl]pyridine-3-carboxamide
CID 59786831
2-bromo-N-[(6-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 54788233
methyl 4-[(4-chloro-1-methylpyrazole-5-carbonyl)carbamothioylamino]benzoate
CID 1105438
methyl 4-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoate
CID 918694
methyl 4-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17218528
methyl 4-[(5-bromopyridine-3-carbonyl)carbamothioylamino]benzoate
CID 1207607

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-chloro-3-pyridinyl)carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[(6-chloro-3-pyridinyl)carbamothioylcarbamoyl]benzoate (CID 54788163) is methyl 4-[(6-chloro-3-pyridinyl)carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(6-chloro-3-pyridinyl)carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[(6-chloro-3-pyridinyl)carbamothioylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NC(=S)Nc2ccc(Cl)nc2)cc1.
What is the InChIKey of methyl 4-[(6-chloro-3-pyridinyl)carbamothioylcarbamoyl]benzoate?
The InChIKey is QKDHMUWBDJEESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3S/c1-22-14(21)10-4-2-9(3-5-10)13(20)19-15(23)18-11-6-7-12(16)17-8-11/h2-8H,1H3,(H2,18,19,20,23).
What are the key properties of methyl 4-[(6-chloro-3-pyridinyl)carbamothioylcarbamoyl]benzoate?
methyl 4-[(6-chloro-3-pyridinyl)carbamothioylcarbamoyl]benzoate has a molecular weight of 349.80 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-chloro-3-pyridinyl)carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 54788163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).