4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-5-methylthiophene-2-carbohydrazide

C13H14ClN3OS2 — CID 80746059

IUPAC4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-5-methylthiophene-2-carbohydrazide
SMILESCc1sc(C(=O)NN)cc1CSc1ccc(Cl)cc1N
InChIInChI=1S/C13H14ClN3OS2/c1-7-8(4-12(20-7)13(18)17-16)6-19-11-3-2-9(14)5-10(11)15/h2-5H,6,15-16H2,1H3,(H,17,18)
InChIKeyUNAQILFDDKCWSM-UHFFFAOYSA-N
MW327.86 g/mol
LogP3.19
Rot. Bonds4

About 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-5-methylthiophene-2-carbohydrazide

4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-5-methylthiophene-2-carbohydrazide (PubChem CID 80746059) has the molecular formula C13H14ClN3OS2 and a molecular weight of 327.86 g/mol. Its IUPAC name is 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-5-methylthiophene-2-carbohydrazide.

Molecular Properties

Compound Name4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-5-methylthiophene-2-carbohydrazide
PubChem CID80746059
Molecular FormulaC13H14ClN3OS2
Molecular Weight327.86 g/mol
Exact Mass327.03
IUPAC Name4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-5-methylthiophene-2-carbohydrazide
SMILESCc1sc(C(=O)NN)cc1CSc1ccc(Cl)cc1N
InChIInChI=1S/C13H14ClN3OS2/c1-7-8(4-12(20-7)13(18)17-16)6-19-11-3-2-9(14)5-10(11)15/h2-5H,6,15-16H2,1H3,(H,17,18)
InChIKeyUNAQILFDDKCWSM-UHFFFAOYSA-N
XLogP3.19
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.86
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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
3-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzohydrazide
CID 63582189
5-methyl-4-[(4-nitrophenyl)sulfanylmethyl]thiophene-2-carbohydrazide
CID 80733625
4-[(2-amino-2-methylpropyl)sulfanylmethyl]-5-methylthiophene-2-carbohydrazide
CID 80745366
2-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoic acid
CID 61319450
2-[(2-aminophenyl)methylsulfanyl]-5-chloroaniline
CID 130412250
4-[(2-amino-5-bromophenyl)sulfanylmethyl]-5-methylthiophene-2-carboxylic acid
CID 80731457
ethyl 3-(2-amino-4-chlorophenyl)sulfanylpropanoate
CID 61319245
methyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate
CID 28942620
2-[(2-bromo-4-chlorophenyl)methylsulfanyl]-5-chloroaniline
CID 125464567
5-methyl-4-(propan-2-yloxymethyl)thiophene-2-carbohydrazide
CID 80734538
2-[(2-amino-4-chlorophenyl)sulfanylmethyl]-N-hydroxybenzeneamine oxide
CID 130412217

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-5-methylthiophene-2-carbohydrazide?
The IUPAC name of 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-5-methylthiophene-2-carbohydrazide (CID 80746059) is 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-5-methylthiophene-2-carbohydrazide.
What is the SMILES notation for 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-5-methylthiophene-2-carbohydrazide?
The canonical SMILES for 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-5-methylthiophene-2-carbohydrazide is Cc1sc(C(=O)NN)cc1CSc1ccc(Cl)cc1N.
What is the InChIKey of 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-5-methylthiophene-2-carbohydrazide?
The InChIKey is UNAQILFDDKCWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS2/c1-7-8(4-12(20-7)13(18)17-16)6-19-11-3-2-9(14)5-10(11)15/h2-5H,6,15-16H2,1H3,(H,17,18).
What are the key properties of 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-5-methylthiophene-2-carbohydrazide?
4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-5-methylthiophene-2-carbohydrazide has a molecular weight of 327.86 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-5-methylthiophene-2-carbohydrazide is sourced from PubChem (CID 80746059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).