[1-[(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate

C19H17N3O3S2 — CID 3335321

IUPAC[1-[(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2C=NNC(N)=S)cc1
InChIInChI=1S/C19H17N3O3S2/c1-13-6-9-15(10-7-13)27(23,24)25-18-11-8-14-4-2-3-5-16(14)17(18)12-21-22-19(20)26/h2-12H,1H3,(H3,20,22,26)
InChIKeyHBMVVDQMGMODKA-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.08
Rot. Bonds5

About [1-[(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate

[1-[(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate (PubChem CID 3335321) has the molecular formula C19H17N3O3S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is [1-[(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-[(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate
PubChem CID3335321
Molecular FormulaC19H17N3O3S2
Molecular Weight399.50 g/mol
Exact Mass399.07
IUPAC Name[1-[(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2C=NNC(N)=S)cc1
InChIInChI=1S/C19H17N3O3S2/c1-13-6-9-15(10-7-13)27(23,24)25-18-11-8-14-4-2-3-5-16(14)17(18)12-21-22-19(20)26/h2-12H,1H3,(H3,20,22,26)
InChIKeyHBMVVDQMGMODKA-UHFFFAOYSA-N
XLogP3.08
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [1-[(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(carbamothioylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
CID 3544367
[5-[(E)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6872606
[1-[[(4-methylbenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 3-nitrobenzenesulfonate
CID 3589880
[[2-(2-methoxyethoxy)naphthalen-1-yl]methylideneamino]thiourea
CID 168535833
[1-[[(4-aminobenzoyl)hydrazinylidene]methyl]naphthalen-2-yl] 4-nitrobenzenesulfonate
CID 3258149
N'-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
CID 8932181
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenyl] 4-methylbenzenesulfonate
CID 94830054
N'-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 8932141
[1-[(2-methyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl] 4-methylbenzenesulfonate
CID 4863825
(anthracen-9-ylmethylideneamino)thiourea
CID 668113
[1-[(Z)-[(4-methylphenyl)sulfonylhydrazinylidene]methyl]naphthalen-2-yl] 4-methylbenzoate
CID 6264639
[[2-(4-methylphenyl)sulfonylphenyl]methylideneamino]thiourea
CID 168535888

Frequently Asked Questions

What is the IUPAC name of [1-[(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-[(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate (CID 3335321) is [1-[(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-[(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-[(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2C=NNC(N)=S)cc1.
What is the InChIKey of [1-[(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate?
The InChIKey is HBMVVDQMGMODKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S2/c1-13-6-9-15(10-7-13)27(23,24)25-18-11-8-14-4-2-3-5-16(14)17(18)12-21-22-19(20)26/h2-12H,1H3,(H3,20,22,26).
What are the key properties of [1-[(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate?
[1-[(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate has a molecular weight of 399.50 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(carbamothioylhydrazinylidene)methyl]naphthalen-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 3335321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).