2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)acetohydrazide

C18H26BrN3OS — CID 2345808

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)acetohydrazide
SMILESCc1cc(SCC(=O)NNC2=CCN(C(C)C)CC2)c(C)cc1Br
InChIInChI=1S/C18H26BrN3OS/c1-12(2)22-7-5-15(6-8-22)20-21-18(23)11-24-17-10-13(3)16(19)9-14(17)4/h5,9-10,12,20H,6-8,11H2,1-4H3,(H,21,23)
InChIKeySFOWTPXRNNSNRD-UHFFFAOYSA-N
MW412.40 g/mol
LogP3.78
Rot. Bonds6

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)acetohydrazide

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)acetohydrazide (PubChem CID 2345808) has the molecular formula C18H26BrN3OS and a molecular weight of 412.40 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)acetohydrazide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)acetohydrazide
PubChem CID2345808
Molecular FormulaC18H26BrN3OS
Molecular Weight412.40 g/mol
Exact Mass411.10
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)acetohydrazide
SMILESCc1cc(SCC(=O)NNC2=CCN(C(C)C)CC2)c(C)cc1Br
InChIInChI=1S/C18H26BrN3OS/c1-12(2)22-7-5-15(6-8-22)20-21-18(23)11-24-17-10-13(3)16(19)9-14(17)4/h5,9-10,12,20H,6-8,11H2,1-4H3,(H,21,23)
InChIKeySFOWTPXRNNSNRD-UHFFFAOYSA-N
XLogP3.78
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)acetohydrazide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)acetohydrazide (CID 2345808) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)acetohydrazide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)acetohydrazide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)acetohydrazide is Cc1cc(SCC(=O)NNC2=CCN(C(C)C)CC2)c(C)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)acetohydrazide?
The InChIKey is SFOWTPXRNNSNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3OS/c1-12(2)22-7-5-15(6-8-22)20-21-18(23)11-24-17-10-13(3)16(19)9-14(17)4/h5,9-10,12,20H,6-8,11H2,1-4H3,(H,21,23).
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)acetohydrazide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)acetohydrazide has a molecular weight of 412.40 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)acetohydrazide is sourced from PubChem (CID 2345808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).