N'-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide

C15H17N3O2S — CID 78816216

IUPACN'-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide
SMILESCc1cccc(CSCC(=O)NNC(=O)c2ccc[nH]2)c1
InChIInChI=1S/C15H17N3O2S/c1-11-4-2-5-12(8-11)9-21-10-14(19)17-18-15(20)13-6-3-7-16-13/h2-8,16H,9-10H2,1H3,(H,17,19)(H,18,20)
InChIKeyINAITUUSSAEOOB-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.02
Rot. Bonds5

About N'-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide

N'-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide (PubChem CID 78816216) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is N'-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide
PubChem CID78816216
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC NameN'-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide
SMILESCc1cccc(CSCC(=O)NNC(=O)c2ccc[nH]2)c1
InChIInChI=1S/C15H17N3O2S/c1-11-4-2-5-12(8-11)9-21-10-14(19)17-18-15(20)13-6-3-7-16-13/h2-8,16H,9-10H2,1H3,(H,17,19)(H,18,20)
InChIKeyINAITUUSSAEOOB-UHFFFAOYSA-N
XLogP2.02
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 2211712
N-(3-methylbutan-2-yl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 78786783
N,N-diethyl-3-[[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]carbamoyl]benzenesulfonamide
CID 35506386
N-[3-(methylamino)propyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 119432009
N'-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-4-methylbenzohydrazide
CID 9475924
N-(2-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 18081104
N-(2-hydroxy-1-phenylethyl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 110931174
N'-[2-(2,4-dimethylphenoxy)acetyl]-1H-pyrrole-2-carbohydrazide
CID 78816084
2-[(3-methylphenyl)methylsulfanyl]-N-(5-methyl-1H-pyrazol-3-yl)acetamide
CID 47289669
N-(1-amino-2-methylpropan-2-yl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 119523361
2-[(3-methylphenyl)methylsulfanyl]-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914560
2-[(3-methylphenyl)methylsulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 18081156

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide?
The IUPAC name of N'-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide (CID 78816216) is N'-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide.
What is the SMILES notation for N'-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide?
The canonical SMILES for N'-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide is Cc1cccc(CSCC(=O)NNC(=O)c2ccc[nH]2)c1.
What is the InChIKey of N'-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide?
The InChIKey is INAITUUSSAEOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-11-4-2-5-12(8-11)9-21-10-14(19)17-18-15(20)13-6-3-7-16-13/h2-8,16H,9-10H2,1H3,(H,17,19)(H,18,20).
What are the key properties of N'-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide?
N'-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide has a molecular weight of 303.39 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(3-methylphenyl)methylsulfanyl]acetyl]-1H-pyrrole-2-carbohydrazide is sourced from PubChem (CID 78816216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).