S-propan-2-yl N-(1-phenylpyridazin-4-ylidene)carbamothioate

C14H15N3OS — CID 54008116

IUPACS-propan-2-yl N-(1-phenylpyridazin-4-ylidene)carbamothioate
SMILESCC(C)SC(=O)N=c1ccn(-c2ccccc2)nc1
InChIInChI=1S/C14H15N3OS/c1-11(2)19-14(18)16-12-8-9-17(15-10-12)13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKeyKQIJDTWGUIFURV-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.03
Rot. Bonds2

About S-propan-2-yl N-(1-phenylpyridazin-4-ylidene)carbamothioate

S-propan-2-yl N-(1-phenylpyridazin-4-ylidene)carbamothioate (PubChem CID 54008116) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is S-propan-2-yl N-(1-phenylpyridazin-4-ylidene)carbamothioate.

Molecular Properties

Compound NameS-propan-2-yl N-(1-phenylpyridazin-4-ylidene)carbamothioate
PubChem CID54008116
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC NameS-propan-2-yl N-(1-phenylpyridazin-4-ylidene)carbamothioate
SMILESCC(C)SC(=O)N=c1ccn(-c2ccccc2)nc1
InChIInChI=1S/C14H15N3OS/c1-11(2)19-14(18)16-12-8-9-17(15-10-12)13-6-4-3-5-7-13/h3-11H,1-2H3
InChIKeyKQIJDTWGUIFURV-UHFFFAOYSA-N
XLogP3.03
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-phenylpyridazin-4-ylidene)prop-2-enamide
CID 21246433
4-fluoro-N-(1-phenylpyridazin-4-ylidene)benzamide
CID 13206636
1-(1-phenylpyridazin-4-ylidene)-3-propylurea
CID 54236103
3-chloro-N-(1-phenylpyridazin-4-ylidene)benzamide
CID 13206639
2,4-dichloro-N-(1-phenylpyridazin-4-ylidene)benzamide
CID 13206641
[(E)-but-2-enyl] N-(1-phenylpyridazin-4-ylidene)carbamate
CID 70392936
1-ethyl-3-(1-phenylpyridazin-4-ylidene)thiourea
CID 54405070
[(1-phenylpyridazin-4-ylidene)amino] 2-methylprop-2-enoate
CID 150642203
1-(4-chlorophenyl)-3-(1-phenylpyridazin-4-ylidene)urea
CID 54424116
2-(2,5-dimethoxyphenyl)-N-(1-phenylpyridazin-4-ylidene)acetamide
CID 70482716
1-phenyl-N-[(1S)-1-phenylethyl]pyrazole-4-carboxamide
CID 27660239
2-bromo-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 43144160

Frequently Asked Questions

What is the IUPAC name of S-propan-2-yl N-(1-phenylpyridazin-4-ylidene)carbamothioate?
The IUPAC name of S-propan-2-yl N-(1-phenylpyridazin-4-ylidene)carbamothioate (CID 54008116) is S-propan-2-yl N-(1-phenylpyridazin-4-ylidene)carbamothioate.
What is the SMILES notation for S-propan-2-yl N-(1-phenylpyridazin-4-ylidene)carbamothioate?
The canonical SMILES for S-propan-2-yl N-(1-phenylpyridazin-4-ylidene)carbamothioate is CC(C)SC(=O)N=c1ccn(-c2ccccc2)nc1.
What is the InChIKey of S-propan-2-yl N-(1-phenylpyridazin-4-ylidene)carbamothioate?
The InChIKey is KQIJDTWGUIFURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-11(2)19-14(18)16-12-8-9-17(15-10-12)13-6-4-3-5-7-13/h3-11H,1-2H3.
What are the key properties of S-propan-2-yl N-(1-phenylpyridazin-4-ylidene)carbamothioate?
S-propan-2-yl N-(1-phenylpyridazin-4-ylidene)carbamothioate has a molecular weight of 273.36 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-propan-2-yl N-(1-phenylpyridazin-4-ylidene)carbamothioate is sourced from PubChem (CID 54008116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).