carbamothioic S-acid;O-phenacyl N-(5-chloro-2-pyridinyl)carbamothioate

C15H14ClN3O3S2 — CID 88771809

IUPACcarbamothioic S-acid;O-phenacyl N-(5-chloro-2-pyridinyl)carbamothioate
SMILESNC(=O)S.O=C(COC(=S)Nc1ccc(Cl)cn1)c1ccccc1
InChIInChI=1S/C14H11ClN2O2S.CH3NOS/c15-11-6-7-13(16-8-11)17-14(20)19-9-12(18)10-4-2-1-3-5-10;2-1(3)4/h1-8H,9H2,(H,16,17,20);(H3,2,3,4)
InChIKeyUCAYBFMMWGWPPF-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.33
Rot. Bonds4

About carbamothioic S-acid;O-phenacyl N-(5-chloro-2-pyridinyl)carbamothioate

carbamothioic S-acid;O-phenacyl N-(5-chloro-2-pyridinyl)carbamothioate (PubChem CID 88771809) has the molecular formula C15H14ClN3O3S2 and a molecular weight of 383.88 g/mol. Its IUPAC name is carbamothioic S-acid;O-phenacyl N-(5-chloro-2-pyridinyl)carbamothioate.

Molecular Properties

Compound Namecarbamothioic S-acid;O-phenacyl N-(5-chloro-2-pyridinyl)carbamothioate
PubChem CID88771809
Molecular FormulaC15H14ClN3O3S2
Molecular Weight383.88 g/mol
Exact Mass383.02
IUPAC Namecarbamothioic S-acid;O-phenacyl N-(5-chloro-2-pyridinyl)carbamothioate
SMILESNC(=O)S.O=C(COC(=S)Nc1ccc(Cl)cn1)c1ccccc1
InChIInChI=1S/C14H11ClN2O2S.CH3NOS/c15-11-6-7-13(16-8-11)17-14(20)19-9-12(18)10-4-2-1-3-5-10;2-1(3)4/h1-8H,9H2,(H,16,17,20);(H3,2,3,4)
InChIKeyUCAYBFMMWGWPPF-UHFFFAOYSA-N
XLogP3.33
TPSA94.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

O-ethyl N-(5-chloro-2-pyridinyl)carbamothioate
CID 110182254
2-(2-carbamothioylphenoxy)-N-(5-chloro-2-pyridinyl)acetamide
CID 28893684
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] benzoate
CID 2517073
2-N-(5-chloro-2-pyridinyl)benzene-1,2-dicarboxamide
CID 131737247
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 2479152
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582612
2-(benzenesulfonyl)-N-(5-chloro-2-pyridinyl)acetamide
CID 2985129
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7284277
N'-(5-chloro-2-pyridinyl)oxamide;hydrochloride
CID 22934756
2-[(5-chloro-2-pyridinyl)amino]prop-2-enamide
CID 144725411
O-(1-hydroxy-2-methylpropan-2-yl) N-(5-chloro-2-pyridinyl)carbamothioate
CID 88772913
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355006

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;O-phenacyl N-(5-chloro-2-pyridinyl)carbamothioate?
The IUPAC name of carbamothioic S-acid;O-phenacyl N-(5-chloro-2-pyridinyl)carbamothioate (CID 88771809) is carbamothioic S-acid;O-phenacyl N-(5-chloro-2-pyridinyl)carbamothioate.
What is the SMILES notation for carbamothioic S-acid;O-phenacyl N-(5-chloro-2-pyridinyl)carbamothioate?
The canonical SMILES for carbamothioic S-acid;O-phenacyl N-(5-chloro-2-pyridinyl)carbamothioate is NC(=O)S.O=C(COC(=S)Nc1ccc(Cl)cn1)c1ccccc1.
What is the InChIKey of carbamothioic S-acid;O-phenacyl N-(5-chloro-2-pyridinyl)carbamothioate?
The InChIKey is UCAYBFMMWGWPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O2S.CH3NOS/c15-11-6-7-13(16-8-11)17-14(20)19-9-12(18)10-4-2-1-3-5-10;2-1(3)4/h1-8H,9H2,(H,16,17,20);(H3,2,3,4).
What are the key properties of carbamothioic S-acid;O-phenacyl N-(5-chloro-2-pyridinyl)carbamothioate?
carbamothioic S-acid;O-phenacyl N-(5-chloro-2-pyridinyl)carbamothioate has a molecular weight of 383.88 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;O-phenacyl N-(5-chloro-2-pyridinyl)carbamothioate is sourced from PubChem (CID 88771809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).