5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carbohydrazide

C13H13N3O3S2 — CID 80733625

IUPAC5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carbohydrazide
SMILESCc1sc(C(=O)NN)cc1CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N3O3S2/c1-8-9(6-12(21-8)13(17)15-14)7-20-11-4-2-10(3-5-11)16(18)19/h2-6H,7,14H2,1H3,(H,15,17)
InChIKeyPMDFCHQIIYDKGS-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.86
Rot. Bonds5

About 5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carbohydrazide

5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carbohydrazide (PubChem CID 80733625) has the molecular formula C13H13N3O3S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carbohydrazide.

Molecular Properties

Compound Name5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carbohydrazide
PubChem CID80733625
Molecular FormulaC13H13N3O3S2
Molecular Weight323.40 g/mol
Exact Mass323.04
IUPAC Name5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carbohydrazide
SMILESCc1sc(C(=O)NN)cc1CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N3O3S2/c1-8-9(6-12(21-8)13(17)15-14)7-20-11-4-2-10(3-5-11)16(18)19/h2-6H,7,14H2,1H3,(H,15,17)
InChIKeyPMDFCHQIIYDKGS-UHFFFAOYSA-N
XLogP2.86
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]thiophene-2-carbohydrazide
CID 80746056
4-[(4-aminophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80730790
4-ethyl-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-5-methylthiophene-2-carboxamide
CID 31617365
4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-5-methylthiophene-2-carbohydrazide
CID 80746059
4-ethyl-5-methyl-N-[2-(4-nitroanilino)ethyl]thiophene-2-carboxamide
CID 9308941
4-[(2-amino-2-methylpropyl)sulfanylmethyl]-5-methylthiophene-2-carbohydrazide
CID 80745366
5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 20990292
5-methyl-4-[(3-nitro-2-oxo-1-pyridinyl)methyl]thiophene-2-carbohydrazide
CID 80733848
6-[(4-nitrophenyl)sulfanylmethyl]pyridine-2-carbohydrazide
CID 106909631
4-[(3,4-dimethylphenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80730471
5-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carboxylic acid
CID 63378291
1,3-dimethyl-5-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 69420545

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carbohydrazide?
The IUPAC name of 5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carbohydrazide (CID 80733625) is 5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carbohydrazide.
What is the SMILES notation for 5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carbohydrazide?
The canonical SMILES for 5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carbohydrazide is Cc1sc(C(=O)NN)cc1CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carbohydrazide?
The InChIKey is PMDFCHQIIYDKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S2/c1-8-9(6-12(21-8)13(17)15-14)7-20-11-4-2-10(3-5-11)16(18)19/h2-6H,7,14H2,1H3,(H,15,17).
What are the key properties of 5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carbohydrazide?
5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carbohydrazide has a molecular weight of 323.40 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carbohydrazide is sourced from PubChem (CID 80733625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).