[2-[(carbamothioylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate

C15H11N5O6S — CID 4129651

IUPAC[2-[(carbamothioylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate
SMILESNC(=S)NN=Cc1ccccc1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C15H11N5O6S/c16-15(27)18-17-8-9-3-1-2-4-13(9)26-14(21)10-5-11(19(22)23)7-12(6-10)20(24)25/h1-8H,(H3,16,18,27)
InChIKeyHBVDKNXNBUJPFY-UHFFFAOYSA-N
MW389.35 g/mol
LogP1.89
Rot. Bonds6

About [2-[(carbamothioylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate

[2-[(carbamothioylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate (PubChem CID 4129651) has the molecular formula C15H11N5O6S and a molecular weight of 389.35 g/mol. Its IUPAC name is [2-[(carbamothioylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[2-[(carbamothioylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate
PubChem CID4129651
Molecular FormulaC15H11N5O6S
Molecular Weight389.35 g/mol
Exact Mass389.04
IUPAC Name[2-[(carbamothioylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate
SMILESNC(=S)NN=Cc1ccccc1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C15H11N5O6S/c16-15(27)18-17-8-9-3-1-2-4-13(9)26-14(21)10-5-11(19(22)23)7-12(6-10)20(24)25/h1-8H,(H3,16,18,27)
InChIKeyHBVDKNXNBUJPFY-UHFFFAOYSA-N
XLogP1.89
TPSA162.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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'}

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Related Compounds

N-[(2-methoxyphenyl)methylideneamino]-3,5-dinitrobenzamide
CID 3090224
[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] benzoate
CID 1001880
[2-[[4-[4-[[2-(3,5-dinitrobenzoyl)oxyphenyl]methylideneamino]phenyl]sulfanylphenyl]iminomethyl]phenyl] 3,5-dinitrobenzoate
CID 46501086
[2-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1100671
[(2-methoxy-5-nitrophenyl)methylideneamino]thiourea
CID 57359197
[2-[(E)-(benzoylhydrazinylidene)methyl]-4-nitrophenyl] 4-bromobenzoate
CID 126228047
[2-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 5457549
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126231372
[2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126228407
[2-[[[2-(3-chloro-4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 5079254
[2-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126231239
[2-[[[2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3647366

Frequently Asked Questions

What is the IUPAC name of [2-[(carbamothioylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate?
The IUPAC name of [2-[(carbamothioylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate (CID 4129651) is [2-[(carbamothioylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate.
What is the SMILES notation for [2-[(carbamothioylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate?
The canonical SMILES for [2-[(carbamothioylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate is NC(=S)NN=Cc1ccccc1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of [2-[(carbamothioylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate?
The InChIKey is HBVDKNXNBUJPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O6S/c16-15(27)18-17-8-9-3-1-2-4-13(9)26-14(21)10-5-11(19(22)23)7-12(6-10)20(24)25/h1-8H,(H3,16,18,27).
What are the key properties of [2-[(carbamothioylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate?
[2-[(carbamothioylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate has a molecular weight of 389.35 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(carbamothioylhydrazinylidene)methyl]phenyl] 3,5-dinitrobenzoate is sourced from PubChem (CID 4129651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).