4-tert-butylphenol;N-(2-sulfanylethyl)pyridine-3-carboxamide

C18H24N2O2S — CID 88648286

IUPAC4-tert-butylphenol;N-(2-sulfanylethyl)pyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(O)cc1.O=C(NCCS)c1cccnc1
InChIInChI=1S/C10H14O.C8H10N2OS/c1-10(2,3)8-4-6-9(11)7-5-8;11-8(10-4-5-12)7-2-1-3-9-6-7/h4-7,11H,1-3H3;1-3,6,12H,4-5H2,(H,10,11)
InChIKeyBCVHSIXICBJXJZ-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.43
Rot. Bonds3

About 4-tert-butylphenol;N-(2-sulfanylethyl)pyridine-3-carboxamide

4-tert-butylphenol;N-(2-sulfanylethyl)pyridine-3-carboxamide (PubChem CID 88648286) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 4-tert-butylphenol;N-(2-sulfanylethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-tert-butylphenol;N-(2-sulfanylethyl)pyridine-3-carboxamide
PubChem CID88648286
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name4-tert-butylphenol;N-(2-sulfanylethyl)pyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(O)cc1.O=C(NCCS)c1cccnc1
InChIInChI=1S/C10H14O.C8H10N2OS/c1-10(2,3)8-4-6-9(11)7-5-8;11-8(10-4-5-12)7-2-1-3-9-6-7/h4-7,11H,1-3H3;1-3,6,12H,4-5H2,(H,10,11)
InChIKeyBCVHSIXICBJXJZ-UHFFFAOYSA-N
XLogP3.43
TPSA62.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(4-tert-butylphenyl)methyl]pyridine-3-carboxamide;hydrochloride
CID 110779584
1-tert-butyl-4-(4-tert-butylphenyl)sulfanyloxysulfanylbenzene;N-(2-sulfanylethyl)pyrimidine-5-carboxamide
CID 88649377
N-[2-[(4-tert-butylbenzoyl)amino]phenyl]pyridine-3-carboxamide
CID 31974220
S-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate
CID 123417051
N-(3,3,3-trifluoropropyl)pyridine-3-carboxamide
CID 91045435
N-[2-[(4-aminobenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 108924536
2-pyridin-3-yl-N-(2-sulfanylethyl)prop-2-enamide
CID 88603721
N-[2-[(4-chlorobenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 3975684
N-[2-(4-bromophenyl)-2-hydroxypropyl]pyridine-3-carboxamide
CID 110291647
N-[2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide
CID 4235481
N-octadecylpyridine-3-carboxamide
CID 3547337
N-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
CID 110964693

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylphenol;N-(2-sulfanylethyl)pyridine-3-carboxamide?
The IUPAC name of 4-tert-butylphenol;N-(2-sulfanylethyl)pyridine-3-carboxamide (CID 88648286) is 4-tert-butylphenol;N-(2-sulfanylethyl)pyridine-3-carboxamide.
What is the SMILES notation for 4-tert-butylphenol;N-(2-sulfanylethyl)pyridine-3-carboxamide?
The canonical SMILES for 4-tert-butylphenol;N-(2-sulfanylethyl)pyridine-3-carboxamide is CC(C)(C)c1ccc(O)cc1.O=C(NCCS)c1cccnc1.
What is the InChIKey of 4-tert-butylphenol;N-(2-sulfanylethyl)pyridine-3-carboxamide?
The InChIKey is BCVHSIXICBJXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O.C8H10N2OS/c1-10(2,3)8-4-6-9(11)7-5-8;11-8(10-4-5-12)7-2-1-3-9-6-7/h4-7,11H,1-3H3;1-3,6,12H,4-5H2,(H,10,11).
What are the key properties of 4-tert-butylphenol;N-(2-sulfanylethyl)pyridine-3-carboxamide?
4-tert-butylphenol;N-(2-sulfanylethyl)pyridine-3-carboxamide has a molecular weight of 332.47 g/mol, XLogP of 3.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylphenol;N-(2-sulfanylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 88648286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).