[4-[(Z)-[[(2R)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate

C19H20N4O3S — CID 8897651

IUPAC[4-[(Z)-[[(2R)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
SMILESO=C(Oc1ccc(/C=N\NC(=S)NC[C@H]2CCCO2)cc1)c1cccnc1
InChIInChI=1S/C19H20N4O3S/c24-18(15-3-1-9-20-12-15)26-16-7-5-14(6-8-16)11-22-23-19(27)21-13-17-4-2-10-25-17/h1,3,5-9,11-12,17H,2,4,10,13H2,(H2,21,23,27)/b22-11-/t17-/m1/s1
InChIKeyDIQLBXTWSZMUEM-FIJRTHIRSA-N
MW384.46 g/mol
LogP2.28
Rot. Bonds6

About [4-[(Z)-[[(2R)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate

[4-[(Z)-[[(2R)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate (PubChem CID 8897651) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is [4-[(Z)-[[(2R)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-[[(2R)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
PubChem CID8897651
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name[4-[(Z)-[[(2R)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
SMILESO=C(Oc1ccc(/C=N\NC(=S)NC[C@H]2CCCO2)cc1)c1cccnc1
InChIInChI=1S/C19H20N4O3S/c24-18(15-3-1-9-20-12-15)26-16-7-5-14(6-8-16)11-22-23-19(27)21-13-17-4-2-10-25-17/h1,3,5-9,11-12,17H,2,4,10,13H2,(H2,21,23,27)/b22-11-/t17-/m1/s1
InChIKeyDIQLBXTWSZMUEM-FIJRTHIRSA-N
XLogP2.28
TPSA84.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [4-[(Z)-[[(2R)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate with MolForge

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Related Compounds

1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 6922719
1-[(Z)-(4-anilinophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7602035
[2-methoxy-4-[(oxolan-2-ylmethylcarbamothioylhydrazinylidene)methyl]phenyl] 3,5-dimethoxybenzoate
CID 3888767
1-[(4-methylsulfanylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 3956090
1-(oxolan-2-ylmethyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 18271462
1-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9409736
[2-methoxy-4-[(Z)-[[(2S)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 8900780
1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 42992170
[4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] benzoate
CID 5369591
[4-[(phenylhydrazinylidene)methyl]phenyl] pyridine-3-carboxylate
CID 3277359
1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 43012257
N'-[(Z)-(4-methoxyphenyl)methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7031868

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[(2R)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate?
The IUPAC name of [4-[(Z)-[[(2R)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate (CID 8897651) is [4-[(Z)-[[(2R)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate.
What is the SMILES notation for [4-[(Z)-[[(2R)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate?
The canonical SMILES for [4-[(Z)-[[(2R)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate is O=C(Oc1ccc(/C=N\NC(=S)NC[C@H]2CCCO2)cc1)c1cccnc1.
What is the InChIKey of [4-[(Z)-[[(2R)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate?
The InChIKey is DIQLBXTWSZMUEM-FIJRTHIRSA-N. The full InChI is InChI=1S/C19H20N4O3S/c24-18(15-3-1-9-20-12-15)26-16-7-5-14(6-8-16)11-22-23-19(27)21-13-17-4-2-10-25-17/h1,3,5-9,11-12,17H,2,4,10,13H2,(H2,21,23,27)/b22-11-/t17-/m1/s1.
What are the key properties of [4-[(Z)-[[(2R)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate?
[4-[(Z)-[[(2R)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[(2R)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 8897651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).