N-ethyl-2-methyl-2-methylsulfanyl-N-(4-pyridin-4-yloxyphenyl)sulfanylpropan-1-amine;N-hydroxyformamide

C19H27N3O3S2 — CID 142003214

IUPACN-ethyl-2-methyl-2-methylsulfanyl-N-(4-pyridin-4-yloxyphenyl)sulfanylpropan-1-amine;N-hydroxyformamide
SMILESCCN(CC(C)(C)SC)Sc1ccc(Oc2ccncc2)cc1.O=CNO
InChIInChI=1S/C18H24N2OS2.CH3NO2/c1-5-20(14-18(2,3)22-4)23-17-8-6-15(7-9-17)21-16-10-12-19-13-11-16;3-1-2-4/h6-13H,5,14H2,1-4H3;1,4H,(H,2,3)
InChIKeyFCOGFMXEOUQBRM-UHFFFAOYSA-N
MW409.58 g/mol
LogP4.47
Rot. Bonds9

About N-ethyl-2-methyl-2-methylsulfanyl-N-(4-pyridin-4-yloxyphenyl)sulfanylpropan-1-amine;N-hydroxyformamide

N-ethyl-2-methyl-2-methylsulfanyl-N-(4-pyridin-4-yloxyphenyl)sulfanylpropan-1-amine;N-hydroxyformamide (PubChem CID 142003214) has the molecular formula C19H27N3O3S2 and a molecular weight of 409.58 g/mol. Its IUPAC name is N-ethyl-2-methyl-2-methylsulfanyl-N-(4-pyridin-4-yloxyphenyl)sulfanylpropan-1-amine;N-hydroxyformamide.

Molecular Properties

Compound NameN-ethyl-2-methyl-2-methylsulfanyl-N-(4-pyridin-4-yloxyphenyl)sulfanylpropan-1-amine;N-hydroxyformamide
PubChem CID142003214
Molecular FormulaC19H27N3O3S2
Molecular Weight409.58 g/mol
Exact Mass409.15
IUPAC NameN-ethyl-2-methyl-2-methylsulfanyl-N-(4-pyridin-4-yloxyphenyl)sulfanylpropan-1-amine;N-hydroxyformamide
SMILESCCN(CC(C)(C)SC)Sc1ccc(Oc2ccncc2)cc1.O=CNO
InChIInChI=1S/C18H24N2OS2.CH3NO2/c1-5-20(14-18(2,3)22-4)23-17-8-6-15(7-9-17)21-16-10-12-19-13-11-16;3-1-2-4/h6-13H,5,14H2,1-4H3;1,4H,(H,2,3)
InChIKeyFCOGFMXEOUQBRM-UHFFFAOYSA-N
XLogP4.47
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methyl-2-methylsulfanyl-N-(4-pyridin-4-yloxyphenyl)sulfanylpropan-1-amine;N-hydroxyformamide?
The IUPAC name of N-ethyl-2-methyl-2-methylsulfanyl-N-(4-pyridin-4-yloxyphenyl)sulfanylpropan-1-amine;N-hydroxyformamide (CID 142003214) is N-ethyl-2-methyl-2-methylsulfanyl-N-(4-pyridin-4-yloxyphenyl)sulfanylpropan-1-amine;N-hydroxyformamide.
What is the SMILES notation for N-ethyl-2-methyl-2-methylsulfanyl-N-(4-pyridin-4-yloxyphenyl)sulfanylpropan-1-amine;N-hydroxyformamide?
The canonical SMILES for N-ethyl-2-methyl-2-methylsulfanyl-N-(4-pyridin-4-yloxyphenyl)sulfanylpropan-1-amine;N-hydroxyformamide is CCN(CC(C)(C)SC)Sc1ccc(Oc2ccncc2)cc1.O=CNO.
What is the InChIKey of N-ethyl-2-methyl-2-methylsulfanyl-N-(4-pyridin-4-yloxyphenyl)sulfanylpropan-1-amine;N-hydroxyformamide?
The InChIKey is FCOGFMXEOUQBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2OS2.CH3NO2/c1-5-20(14-18(2,3)22-4)23-17-8-6-15(7-9-17)21-16-10-12-19-13-11-16;3-1-2-4/h6-13H,5,14H2,1-4H3;1,4H,(H,2,3).
What are the key properties of N-ethyl-2-methyl-2-methylsulfanyl-N-(4-pyridin-4-yloxyphenyl)sulfanylpropan-1-amine;N-hydroxyformamide?
N-ethyl-2-methyl-2-methylsulfanyl-N-(4-pyridin-4-yloxyphenyl)sulfanylpropan-1-amine;N-hydroxyformamide has a molecular weight of 409.58 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methyl-2-methylsulfanyl-N-(4-pyridin-4-yloxyphenyl)sulfanylpropan-1-amine;N-hydroxyformamide is sourced from PubChem (CID 142003214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).