S-prop-2-ynyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioate

C14H11N3O2S — CID 88729986

IUPACS-prop-2-ynyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioate
SMILESC#CCSC(=O)Nc1ccc(-c2ccc(=O)[nH]n2)cc1
InChIInChI=1S/C14H11N3O2S/c1-2-9-20-14(19)15-11-5-3-10(4-6-11)12-7-8-13(18)17-16-12/h1,3-8H,9H2,(H,15,19)(H,17,18)
InChIKeyJTULJTXWIHFWBA-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.34
Rot. Bonds3

About S-prop-2-ynyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioate

S-prop-2-ynyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioate (PubChem CID 88729986) has the molecular formula C14H11N3O2S and a molecular weight of 285.33 g/mol. Its IUPAC name is S-prop-2-ynyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioate.

Molecular Properties

Compound NameS-prop-2-ynyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioate
PubChem CID88729986
Molecular FormulaC14H11N3O2S
Molecular Weight285.33 g/mol
Exact Mass285.06
IUPAC NameS-prop-2-ynyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioate
SMILESC#CCSC(=O)Nc1ccc(-c2ccc(=O)[nH]n2)cc1
InChIInChI=1S/C14H11N3O2S/c1-2-9-20-14(19)15-11-5-3-10(4-6-11)12-7-8-13(18)17-16-12/h1,3-8H,9H2,(H,15,19)(H,17,18)
InChIKeyJTULJTXWIHFWBA-UHFFFAOYSA-N
XLogP2.34
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]acetamide
CID 70518619
2-methoxy-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]acetamide
CID 70517834
2-bromoethyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
CID 70522133
3-methoxy-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]propanamide
CID 70515718
3-chloropropyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
CID 70517249
2,2-dimethyl-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]cyclopropane-1-carboxamide
CID 70518829
1-chloro-N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]cyclobutane-1-carboxamide
CID 70518361
(4-cyanophenyl) N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
CID 70518559
1-chlorobutan-2-yl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
CID 70517104
cyclobutyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
CID 70516961
(4-chlorophenyl) N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamate
CID 70516403
3-[4-(2-aminoethyl)phenyl]-1H-pyridazin-6-one
CID 15107871

Frequently Asked Questions

What is the IUPAC name of S-prop-2-ynyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioate?
The IUPAC name of S-prop-2-ynyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioate (CID 88729986) is S-prop-2-ynyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioate.
What is the SMILES notation for S-prop-2-ynyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioate?
The canonical SMILES for S-prop-2-ynyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioate is C#CCSC(=O)Nc1ccc(-c2ccc(=O)[nH]n2)cc1.
What is the InChIKey of S-prop-2-ynyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioate?
The InChIKey is JTULJTXWIHFWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2S/c1-2-9-20-14(19)15-11-5-3-10(4-6-11)12-7-8-13(18)17-16-12/h1,3-8H,9H2,(H,15,19)(H,17,18).
What are the key properties of S-prop-2-ynyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioate?
S-prop-2-ynyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioate has a molecular weight of 285.33 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-prop-2-ynyl N-[4-(6-oxo-1H-pyridazin-3-yl)phenyl]carbamothioate is sourced from PubChem (CID 88729986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).