2-chloro-5-[2-(2-methoxyethylcarbamothioyl)hydrazinyl]benzoate

C11H13ClN3O3S- — CID 2491303

IUPAC2-chloro-5-[2-(2-methoxyethylcarbamothioyl)hydrazinyl]benzoate
SMILESCOCCNC(=S)NNc1ccc(Cl)c(C(=O)[O-])c1
InChIInChI=1S/C11H14ClN3O3S/c1-18-5-4-13-11(19)15-14-7-2-3-9(12)8(6-7)10(16)17/h2-3,6,14H,4-5H2,1H3,(H,16,17)(H2,13,15,19)/p-1
InChIKeyYSVVOFHVUXZJHQ-UHFFFAOYSA-M
MW302.76 g/mol
LogP0.14
Rot. Bonds6

About 2-chloro-5-[2-(2-methoxyethylcarbamothioyl)hydrazinyl]benzoate

2-chloro-5-[2-(2-methoxyethylcarbamothioyl)hydrazinyl]benzoate (PubChem CID 2491303) has the molecular formula C11H13ClN3O3S- and a molecular weight of 302.76 g/mol. Its IUPAC name is 2-chloro-5-[2-(2-methoxyethylcarbamothioyl)hydrazinyl]benzoate.

Molecular Properties

Compound Name2-chloro-5-[2-(2-methoxyethylcarbamothioyl)hydrazinyl]benzoate
PubChem CID2491303
Molecular FormulaC11H13ClN3O3S-
Molecular Weight302.76 g/mol
Exact Mass302.04
IUPAC Name2-chloro-5-[2-(2-methoxyethylcarbamothioyl)hydrazinyl]benzoate
SMILESCOCCNC(=S)NNc1ccc(Cl)c(C(=O)[O-])c1
InChIInChI=1S/C11H14ClN3O3S/c1-18-5-4-13-11(19)15-14-7-2-3-9(12)8(6-7)10(16)17/h2-3,6,14H,4-5H2,1H3,(H,16,17)(H2,13,15,19)/p-1
InChIKeyYSVVOFHVUXZJHQ-UHFFFAOYSA-M
XLogP0.14
TPSA85.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dichloroanilino)-3-[2-(dimethylamino)ethyl]thiourea
CID 8668618
1-(2-chloro-5-nitrophenyl)-3-(2-methoxyethylcarbamothioylamino)thiourea
CID 8654300
1-(3,5-dichlorophenyl)-3-(2-methoxyethyl)thiourea
CID 8658308
2-chloro-5-[[2-(2-methoxyethylamino)acetyl]amino]benzamide
CID 79281641
1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 2378477
3-(3,4-dichloroanilino)-N-(2-methoxyethyl)propanamide
CID 109015130
2-chloro-N-(2-methoxyethyl)-5-sulfamoylbenzamide
CID 47101010
1-(3-chloro-4-fluorophenyl)-3-(2-methoxyethyl)urea
CID 47194731
1-(2,6-dichlorophenyl)-3-(2-methoxyethyl)thiourea
CID 8657463
2-chloro-5-[[2-(2-methoxyethylamino)acetyl]amino]benzamide;hydrochloride
CID 119711591
1-[[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]amino]-3-(2-methoxyethyl)thiourea
CID 8626240
methyl 4-[[(2,5-dichlorobenzoyl)amino]carbamothioylamino]butanoate
CID 9094192

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-(2-methoxyethylcarbamothioyl)hydrazinyl]benzoate?
The IUPAC name of 2-chloro-5-[2-(2-methoxyethylcarbamothioyl)hydrazinyl]benzoate (CID 2491303) is 2-chloro-5-[2-(2-methoxyethylcarbamothioyl)hydrazinyl]benzoate.
What is the SMILES notation for 2-chloro-5-[2-(2-methoxyethylcarbamothioyl)hydrazinyl]benzoate?
The canonical SMILES for 2-chloro-5-[2-(2-methoxyethylcarbamothioyl)hydrazinyl]benzoate is COCCNC(=S)NNc1ccc(Cl)c(C(=O)[O-])c1.
What is the InChIKey of 2-chloro-5-[2-(2-methoxyethylcarbamothioyl)hydrazinyl]benzoate?
The InChIKey is YSVVOFHVUXZJHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14ClN3O3S/c1-18-5-4-13-11(19)15-14-7-2-3-9(12)8(6-7)10(16)17/h2-3,6,14H,4-5H2,1H3,(H,16,17)(H2,13,15,19)/p-1.
What are the key properties of 2-chloro-5-[2-(2-methoxyethylcarbamothioyl)hydrazinyl]benzoate?
2-chloro-5-[2-(2-methoxyethylcarbamothioyl)hydrazinyl]benzoate has a molecular weight of 302.76 g/mol, XLogP of 0.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(2-methoxyethylcarbamothioyl)hydrazinyl]benzoate is sourced from PubChem (CID 2491303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).