2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide

C18H27BrN3OS+ — CID 2345807

IUPAC2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide
SMILESCc1cc(SCC(=O)NNC2=CC[NH+](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)/p+1
InChIKeySFOWTPXRNNSNRD-UHFFFAOYSA-O
MW413.41 g/mol
LogP2.36
Rot. Bonds6

About 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide (PubChem CID 2345807) has the molecular formula C18H27BrN3OS+ and a molecular weight of 413.41 g/mol. Its IUPAC name is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide.

Molecular Properties

Compound Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide
PubChem CID2345807
Molecular FormulaC18H27BrN3OS+
Molecular Weight413.41 g/mol
Exact Mass412.11
IUPAC Name2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide
SMILESCc1cc(SCC(=O)NNC2=CC[NH+](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)/p+1
InChIKeySFOWTPXRNNSNRD-UHFFFAOYSA-O
XLogP2.36
TPSA45.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 52.36
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

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propan-2-ylpiperidin-4-ylidene)amino]acetamide
CID 5107169
1-[[2-(4-Bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-butylurea
CID 2489395
ethyl 4-[2-[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]hydrazinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 2331317
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-phenylethenyl)acetohydrazide
CID 2344731
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)acetohydrazide
CID 2345808
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(2-methylcyclohexen-1-yl)acetohydrazide
CID 2350037
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-but-1-en-2-ylacetohydrazide
CID 2352475
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide
CID 2371641
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propyl-3,6-dihydro-2H-pyridin-4-yl)acetohydrazide
CID 2371642
1-[[2-(4-Bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea
CID 2373671
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-[(4R)-4-(2-methylbutan-2-yl)cyclohexen-1-yl]acetohydrazide
CID 2382360
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-[(1-propylpiperidin-1-ium-4-ylidene)amino]acetamide
CID 7416352

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide?
The IUPAC name of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide (CID 2345807) is 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide.
What is the SMILES notation for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide?
The canonical SMILES for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide is Cc1cc(SCC(=O)NNC2=CC[NH+](C(C)C)CC2)c(C)cc1Br.
What is the InChIKey of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide?
The InChIKey is SFOWTPXRNNSNRD-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide?
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide has a molecular weight of 413.41 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N'-(1-propan-2-yl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)acetohydrazide is sourced from PubChem (CID 2345807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).