S-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl] piperazine-1-carbothioate

C19H21N3O4S — CID 87713448

IUPACS-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl] piperazine-1-carbothioate
SMILESO=C(SCc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1)N1CCNCC1
InChIInChI=1S/C19H21N3O4S/c23-19(21-10-8-20-9-11-21)27-14-15-4-6-18(7-5-15)26-13-16-2-1-3-17(12-16)22(24)25/h1-7,12,20H,8-11,13-14H2
InChIKeyJWQWMXMKXLWGAW-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.43
Rot. Bonds6

About S-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl] piperazine-1-carbothioate

S-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl] piperazine-1-carbothioate (PubChem CID 87713448) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is S-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl] piperazine-1-carbothioate.

Molecular Properties

Compound NameS-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl] piperazine-1-carbothioate
PubChem CID87713448
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC NameS-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl] piperazine-1-carbothioate
SMILESO=C(SCc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1)N1CCNCC1
InChIInChI=1S/C19H21N3O4S/c23-19(21-10-8-20-9-11-21)27-14-15-4-6-18(7-5-15)26-13-16-2-1-3-17(12-16)22(24)25/h1-7,12,20H,8-11,13-14H2
InChIKeyJWQWMXMKXLWGAW-UHFFFAOYSA-N
XLogP3.43
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[(4-methoxyphenyl)methyl] piperazine-1-carbothioate;hydrochloride
CID 87713842
S-[(4-hydroxyphenyl)methyl] piperazine-1-carbothioate
CID 22220111
1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 24695698
S-[(4-fluorophenyl)methyl] piperazine-1-carbothioate
CID 87713365
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
1-nitro-3-[(4-phenylphenoxy)methyl]benzene
CID 58287787
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
S-[[4-(benzylcarbamoyloxy)phenyl]methyl] piperazine-1-carbothioate
CID 10178157
1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene
CID 894550
2-[4-[(3-nitrophenyl)methoxy]phenyl]-4,5-dihydro-1H-imidazole
CID 82251895
3-[(4-nitrophenoxy)methyl]benzoic acid
CID 7015977
4-[(3-nitrophenyl)methoxy]benzenesulfonyl chloride
CID 43108766

Frequently Asked Questions

What is the IUPAC name of S-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl] piperazine-1-carbothioate?
The IUPAC name of S-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl] piperazine-1-carbothioate (CID 87713448) is S-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl] piperazine-1-carbothioate.
What is the SMILES notation for S-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl] piperazine-1-carbothioate?
The canonical SMILES for S-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl] piperazine-1-carbothioate is O=C(SCc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1)N1CCNCC1.
What is the InChIKey of S-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl] piperazine-1-carbothioate?
The InChIKey is JWQWMXMKXLWGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c23-19(21-10-8-20-9-11-21)27-14-15-4-6-18(7-5-15)26-13-16-2-1-3-17(12-16)22(24)25/h1-7,12,20H,8-11,13-14H2.
What are the key properties of S-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl] piperazine-1-carbothioate?
S-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl] piperazine-1-carbothioate has a molecular weight of 387.46 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[4-[(3-nitrophenyl)methoxy]phenyl]methyl] piperazine-1-carbothioate is sourced from PubChem (CID 87713448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).