S-(piperidine-1-carbothioyl) 3-[2-(2-hydroxybenzoyl)hydrazinyl]propanethioate

C16H21N3O3S2 — CID 42647700

IUPACS-(piperidine-1-carbothioyl) 3-[2-(2-hydroxybenzoyl)hydrazinyl]propanethioate
SMILESO=C(CCNNC(=O)c1ccccc1O)SC(=S)N1CCCCC1
InChIInChI=1S/C16H21N3O3S2/c20-13-7-3-2-6-12(13)15(22)18-17-9-8-14(21)24-16(23)19-10-4-1-5-11-19/h2-3,6-7,17,20H,1,4-5,8-11H2,(H,18,22)
InChIKeyNTTLWQUNBIZUKP-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.05
Rot. Bonds5

About S-(piperidine-1-carbothioyl) 3-[2-(2-hydroxybenzoyl)hydrazinyl]propanethioate

S-(piperidine-1-carbothioyl) 3-[2-(2-hydroxybenzoyl)hydrazinyl]propanethioate (PubChem CID 42647700) has the molecular formula C16H21N3O3S2 and a molecular weight of 367.50 g/mol. Its IUPAC name is S-(piperidine-1-carbothioyl) 3-[2-(2-hydroxybenzoyl)hydrazinyl]propanethioate.

Molecular Properties

Compound NameS-(piperidine-1-carbothioyl) 3-[2-(2-hydroxybenzoyl)hydrazinyl]propanethioate
PubChem CID42647700
Molecular FormulaC16H21N3O3S2
Molecular Weight367.50 g/mol
Exact Mass367.10
IUPAC NameS-(piperidine-1-carbothioyl) 3-[2-(2-hydroxybenzoyl)hydrazinyl]propanethioate
SMILESO=C(CCNNC(=O)c1ccccc1O)SC(=S)N1CCCCC1
InChIInChI=1S/C16H21N3O3S2/c20-13-7-3-2-6-12(13)15(22)18-17-9-8-14(21)24-16(23)19-10-4-1-5-11-19/h2-3,6-7,17,20H,1,4-5,8-11H2,(H,18,22)
InChIKeyNTTLWQUNBIZUKP-UHFFFAOYSA-N
XLogP2.05
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-hydroxyphenyl)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 44726089
sodium 8-[2-(2-hydroxybenzoyl)hydrazinyl]octanoate
CID 171775960
ethyl 3-[[(2-hydroxybenzoyl)amino]carbamoyl]piperidine-1-carboxylate
CID 43057131
N'-(2-hydroxybenzoyl)-1-(thiophene-2-carbonyl)piperidine-3-carbohydrazide
CID 46556792
N'-(2,2-dimethylpropyl)-2-hydroxybenzohydrazide
CID 1275966
2,5-dihydroxy-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 107723658
1-[(2-hydroxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea
CID 7943517
[2-oxo-2-(N-phenylanilino)ethyl] piperidine-1-carbodithioate
CID 56735144
1-N',3-N'-bis(2-hydroxybenzoyl)propanedihydrazide
CID 21348404
N,N'-bis[2-(piperidine-1-carbonyl)phenyl]decanediamide
CID 17080136
2-methyl-N-(3-oxo-3-piperidin-1-ylpropyl)benzamide
CID 8868826
2,3-dihydroxy-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)benzamide
CID 114344654

Frequently Asked Questions

What is the IUPAC name of S-(piperidine-1-carbothioyl) 3-[2-(2-hydroxybenzoyl)hydrazinyl]propanethioate?
The IUPAC name of S-(piperidine-1-carbothioyl) 3-[2-(2-hydroxybenzoyl)hydrazinyl]propanethioate (CID 42647700) is S-(piperidine-1-carbothioyl) 3-[2-(2-hydroxybenzoyl)hydrazinyl]propanethioate.
What is the SMILES notation for S-(piperidine-1-carbothioyl) 3-[2-(2-hydroxybenzoyl)hydrazinyl]propanethioate?
The canonical SMILES for S-(piperidine-1-carbothioyl) 3-[2-(2-hydroxybenzoyl)hydrazinyl]propanethioate is O=C(CCNNC(=O)c1ccccc1O)SC(=S)N1CCCCC1.
What is the InChIKey of S-(piperidine-1-carbothioyl) 3-[2-(2-hydroxybenzoyl)hydrazinyl]propanethioate?
The InChIKey is NTTLWQUNBIZUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S2/c20-13-7-3-2-6-12(13)15(22)18-17-9-8-14(21)24-16(23)19-10-4-1-5-11-19/h2-3,6-7,17,20H,1,4-5,8-11H2,(H,18,22).
What are the key properties of S-(piperidine-1-carbothioyl) 3-[2-(2-hydroxybenzoyl)hydrazinyl]propanethioate?
S-(piperidine-1-carbothioyl) 3-[2-(2-hydroxybenzoyl)hydrazinyl]propanethioate has a molecular weight of 367.50 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(piperidine-1-carbothioyl) 3-[2-(2-hydroxybenzoyl)hydrazinyl]propanethioate is sourced from PubChem (CID 42647700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).