3-chloro-N-[(2-chloro-3-pyridinyl)carbamothioyl]-4-ethoxybenzamide

C15H13Cl2N3O2S — CID 17313677

IUPAC3-chloro-N-[(2-chloro-3-pyridinyl)carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cccnc2Cl)cc1Cl
InChIInChI=1S/C15H13Cl2N3O2S/c1-2-22-12-6-5-9(8-10(12)16)14(21)20-15(23)19-11-4-3-7-18-13(11)17/h3-8H,2H2,1H3,(H2,19,20,21,23)
InChIKeyMYDBGDAAOZSNOW-UHFFFAOYSA-N
MW370.26 g/mol
LogP3.91
Rot. Bonds4

About 3-chloro-N-[(2-chloro-3-pyridinyl)carbamothioyl]-4-ethoxybenzamide

3-chloro-N-[(2-chloro-3-pyridinyl)carbamothioyl]-4-ethoxybenzamide (PubChem CID 17313677) has the molecular formula C15H13Cl2N3O2S and a molecular weight of 370.26 g/mol. Its IUPAC name is 3-chloro-N-[(2-chloro-3-pyridinyl)carbamothioyl]-4-ethoxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[(2-chloro-3-pyridinyl)carbamothioyl]-4-ethoxybenzamide
PubChem CID17313677
Molecular FormulaC15H13Cl2N3O2S
Molecular Weight370.26 g/mol
Exact Mass369.01
IUPAC Name3-chloro-N-[(2-chloro-3-pyridinyl)carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cccnc2Cl)cc1Cl
InChIInChI=1S/C15H13Cl2N3O2S/c1-2-22-12-6-5-9(8-10(12)16)14(21)20-15(23)19-11-4-3-7-18-13(11)17/h3-8H,2H2,1H3,(H2,19,20,21,23)
InChIKeyMYDBGDAAOZSNOW-UHFFFAOYSA-N
XLogP3.91
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 17104901
N-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 1338767
N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 1016921
3-chloro-4-ethoxy-N-[[2-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4540737
4-tert-butyl-N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 768730
4-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 6980598
N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 139076926
3-chloro-4-ethoxy-N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 21213503
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 3290495
3-bromo-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-ethoxybenzamide
CID 3546622
2,4-dichloro-N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 2134804
3-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-4-chlorobenzoic acid
CID 1303806

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-chloro-3-pyridinyl)carbamothioyl]-4-ethoxybenzamide?
The IUPAC name of 3-chloro-N-[(2-chloro-3-pyridinyl)carbamothioyl]-4-ethoxybenzamide (CID 17313677) is 3-chloro-N-[(2-chloro-3-pyridinyl)carbamothioyl]-4-ethoxybenzamide.
What is the SMILES notation for 3-chloro-N-[(2-chloro-3-pyridinyl)carbamothioyl]-4-ethoxybenzamide?
The canonical SMILES for 3-chloro-N-[(2-chloro-3-pyridinyl)carbamothioyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(=S)Nc2cccnc2Cl)cc1Cl.
What is the InChIKey of 3-chloro-N-[(2-chloro-3-pyridinyl)carbamothioyl]-4-ethoxybenzamide?
The InChIKey is MYDBGDAAOZSNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3O2S/c1-2-22-12-6-5-9(8-10(12)16)14(21)20-15(23)19-11-4-3-7-18-13(11)17/h3-8H,2H2,1H3,(H2,19,20,21,23).
What are the key properties of 3-chloro-N-[(2-chloro-3-pyridinyl)carbamothioyl]-4-ethoxybenzamide?
3-chloro-N-[(2-chloro-3-pyridinyl)carbamothioyl]-4-ethoxybenzamide has a molecular weight of 370.26 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-chloro-3-pyridinyl)carbamothioyl]-4-ethoxybenzamide is sourced from PubChem (CID 17313677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).