ethyl N-[(3-chloro-2-pyridinyl)carbamothioyl]carbamate

C9H10ClN3O2S — CID 154638035

IUPACethyl N-[(3-chloro-2-pyridinyl)carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1ncccc1Cl
InChIInChI=1S/C9H10ClN3O2S/c1-2-15-9(14)13-8(16)12-7-6(10)4-3-5-11-7/h3-5H,2H2,1H3,(H2,11,12,13,14,16)
InChIKeySCUFTRFJVKQRKC-UHFFFAOYSA-N
MW259.72 g/mol
LogP2.18
Rot. Bonds2

About ethyl N-[(3-chloro-2-pyridinyl)carbamothioyl]carbamate

ethyl N-[(3-chloro-2-pyridinyl)carbamothioyl]carbamate (PubChem CID 154638035) has the molecular formula C9H10ClN3O2S and a molecular weight of 259.72 g/mol. Its IUPAC name is ethyl N-[(3-chloro-2-pyridinyl)carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(3-chloro-2-pyridinyl)carbamothioyl]carbamate
PubChem CID154638035
Molecular FormulaC9H10ClN3O2S
Molecular Weight259.72 g/mol
Exact Mass259.02
IUPAC Nameethyl N-[(3-chloro-2-pyridinyl)carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)Nc1ncccc1Cl
InChIInChI=1S/C9H10ClN3O2S/c1-2-15-9(14)13-8(16)12-7-6(10)4-3-5-11-7/h3-5H,2H2,1H3,(H2,11,12,13,14,16)
InChIKeySCUFTRFJVKQRKC-UHFFFAOYSA-N
XLogP2.18
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.72
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[(3-methoxy-2-pyridinyl)carbamothioyl]carbamate
CID 11379829
methyl N-(3-chloro-2-pyridinyl)carbamate
CID 103094493
ethyl N-[(4-propan-2-ylphenyl)carbamothioyl]carbamate
CID 86625912
N-(3-chloro-2-pyridinyl)-3-methoxypropanamide
CID 75448204
methyl 2-(ethoxycarbonylcarbamothioylamino)-6-methoxypyridine-3-carboxylate
CID 121002980
1-(3-chloro-2-pyridinyl)-3-propylurea
CID 103886211
ethyl N-[(3-iodophenyl)carbamothioyl]carbamate
CID 86625894
1-(3-chloro-2-pyridinyl)-3-[2-(2,6-dimethoxyphenyl)ethyl]thiourea
CID 19703713
2-amino-N-(3-chloro-2-pyridinyl)-6-ethoxybenzamide
CID 103093864
N-(3-chloro-2-pyridinyl)-2-(4-methylphenyl)acetamide
CID 103892864
N-(3-chloro-2-pyridinyl)-2-cyanobutanamide
CID 103094355
methyl 2-[(3-chloro-2-pyridinyl)amino]propanoate
CID 43515165

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3-chloro-2-pyridinyl)carbamothioyl]carbamate?
The IUPAC name of ethyl N-[(3-chloro-2-pyridinyl)carbamothioyl]carbamate (CID 154638035) is ethyl N-[(3-chloro-2-pyridinyl)carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[(3-chloro-2-pyridinyl)carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[(3-chloro-2-pyridinyl)carbamothioyl]carbamate is CCOC(=O)NC(=S)Nc1ncccc1Cl.
What is the InChIKey of ethyl N-[(3-chloro-2-pyridinyl)carbamothioyl]carbamate?
The InChIKey is SCUFTRFJVKQRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O2S/c1-2-15-9(14)13-8(16)12-7-6(10)4-3-5-11-7/h3-5H,2H2,1H3,(H2,11,12,13,14,16).
What are the key properties of ethyl N-[(3-chloro-2-pyridinyl)carbamothioyl]carbamate?
ethyl N-[(3-chloro-2-pyridinyl)carbamothioyl]carbamate has a molecular weight of 259.72 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3-chloro-2-pyridinyl)carbamothioyl]carbamate is sourced from PubChem (CID 154638035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).