4-[(4-tert-butylphenyl)sulfanylmethyl]pyridin-2-amine

C16H20N2S — CID 62468024

IUPAC4-[(4-tert-butylphenyl)sulfanylmethyl]pyridin-2-amine
SMILESCC(C)(C)c1ccc(SCc2ccnc(N)c2)cc1
InChIInChI=1S/C16H20N2S/c1-16(2,3)13-4-6-14(7-5-13)19-11-12-8-9-18-15(17)10-12/h4-10H,11H2,1-3H3,(H2,17,18)
InChIKeyPWWHTBFKGHNINT-UHFFFAOYSA-N
MW272.42 g/mol
LogP4.25
Rot. Bonds3

About 4-[(4-tert-butylphenyl)sulfanylmethyl]pyridin-2-amine

4-[(4-tert-butylphenyl)sulfanylmethyl]pyridin-2-amine (PubChem CID 62468024) has the molecular formula C16H20N2S and a molecular weight of 272.42 g/mol. Its IUPAC name is 4-[(4-tert-butylphenyl)sulfanylmethyl]pyridin-2-amine.

Molecular Properties

Compound Name4-[(4-tert-butylphenyl)sulfanylmethyl]pyridin-2-amine
PubChem CID62468024
Molecular FormulaC16H20N2S
Molecular Weight272.42 g/mol
Exact Mass272.13
IUPAC Name4-[(4-tert-butylphenyl)sulfanylmethyl]pyridin-2-amine
SMILESCC(C)(C)c1ccc(SCc2ccnc(N)c2)cc1
InChIInChI=1S/C16H20N2S/c1-16(2,3)13-4-6-14(7-5-13)19-11-12-8-9-18-15(17)10-12/h4-10H,11H2,1-3H3,(H2,17,18)
InChIKeyPWWHTBFKGHNINT-UHFFFAOYSA-N
XLogP4.25
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.42
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylphenyl)sulfanylmethyl]pyridin-2-amine?
The IUPAC name of 4-[(4-tert-butylphenyl)sulfanylmethyl]pyridin-2-amine (CID 62468024) is 4-[(4-tert-butylphenyl)sulfanylmethyl]pyridin-2-amine.
What is the SMILES notation for 4-[(4-tert-butylphenyl)sulfanylmethyl]pyridin-2-amine?
The canonical SMILES for 4-[(4-tert-butylphenyl)sulfanylmethyl]pyridin-2-amine is CC(C)(C)c1ccc(SCc2ccnc(N)c2)cc1.
What is the InChIKey of 4-[(4-tert-butylphenyl)sulfanylmethyl]pyridin-2-amine?
The InChIKey is PWWHTBFKGHNINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2S/c1-16(2,3)13-4-6-14(7-5-13)19-11-12-8-9-18-15(17)10-12/h4-10H,11H2,1-3H3,(H2,17,18).
What are the key properties of 4-[(4-tert-butylphenyl)sulfanylmethyl]pyridin-2-amine?
4-[(4-tert-butylphenyl)sulfanylmethyl]pyridin-2-amine has a molecular weight of 272.42 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylphenyl)sulfanylmethyl]pyridin-2-amine is sourced from PubChem (CID 62468024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).