[4-[1-formyloxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]carbamothioic S-acid

C15H19N3O4S — CID 144981796

IUPAC[4-[1-formyloxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]carbamothioic S-acid
SMILESCN1CCN(C(=O)C(OC=O)c2ccc(NC(=O)S)cc2)CC1
InChIInChI=1S/C15H19N3O4S/c1-17-6-8-18(9-7-17)14(20)13(22-10-19)11-2-4-12(5-3-11)16-15(21)23/h2-5,10,13H,6-9H2,1H3,(H2,16,21,23)
InChIKeyKVRKGDHDAXYCNH-UHFFFAOYSA-N
MW337.40 g/mol
LogP1.14
Rot. Bonds5

About [4-[1-formyloxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]carbamothioic S-acid

[4-[1-formyloxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]carbamothioic S-acid (PubChem CID 144981796) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is [4-[1-formyloxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]carbamothioic S-acid.

Molecular Properties

Compound Name[4-[1-formyloxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]carbamothioic S-acid
PubChem CID144981796
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name[4-[1-formyloxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]carbamothioic S-acid
SMILESCN1CCN(C(=O)C(OC=O)c2ccc(NC(=O)S)cc2)CC1
InChIInChI=1S/C15H19N3O4S/c1-17-6-8-18(9-7-17)14(20)13(22-10-19)11-2-4-12(5-3-11)16-15(21)23/h2-5,10,13H,6-9H2,1H3,(H2,16,21,23)
InChIKeyKVRKGDHDAXYCNH-UHFFFAOYSA-N
XLogP1.14
TPSA78.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-(2-methylhydrazinyl)phenyl]-2-oxo-2-piperazin-1-ylethyl] formate
CID 144981801
[2-(4-methylpiperazin-1-yl)-2-oxo-1-[4-(propan-2-ylamino)phenyl]ethyl] 2-methylpropanoate
CID 170712433
(2S)-2-amino-N-[4-[1-methoxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]-5-(methylamino)pentanamide
CID 118612323
4-methyl-N-[4-(3-oxopropyl)phenyl]piperazine-1-carboxamide
CID 142072938
3-methyl-1-(4-methylpiperazin-1-yl)-2-phenylbutan-1-one
CID 3151806
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]formamide
CID 58761975
N-(4-acetylphenyl)-4-methylpiperazine-1-carboxamide
CID 47127479
[1-[3-(methylamino)phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] 2-methylpropanoate
CID 170712384
N-(4-methylphenyl)-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046134
(4-methoxyphenyl)carbamothioic S-acid
CID 12725828
methyl 4-[[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108960803
N-[4-[1-chloro-2-(4-methylpiperazin-1-yl)ethyl]phenyl]acetamide
CID 82215065

Frequently Asked Questions

What is the IUPAC name of [4-[1-formyloxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]carbamothioic S-acid?
The IUPAC name of [4-[1-formyloxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]carbamothioic S-acid (CID 144981796) is [4-[1-formyloxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]carbamothioic S-acid.
What is the SMILES notation for [4-[1-formyloxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]carbamothioic S-acid?
The canonical SMILES for [4-[1-formyloxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]carbamothioic S-acid is CN1CCN(C(=O)C(OC=O)c2ccc(NC(=O)S)cc2)CC1.
What is the InChIKey of [4-[1-formyloxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]carbamothioic S-acid?
The InChIKey is KVRKGDHDAXYCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-17-6-8-18(9-7-17)14(20)13(22-10-19)11-2-4-12(5-3-11)16-15(21)23/h2-5,10,13H,6-9H2,1H3,(H2,16,21,23).
What are the key properties of [4-[1-formyloxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]carbamothioic S-acid?
[4-[1-formyloxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]carbamothioic S-acid has a molecular weight of 337.40 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-formyloxy-2-(4-methylpiperazin-1-yl)-2-oxoethyl]phenyl]carbamothioic S-acid is sourced from PubChem (CID 144981796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).