N-(4-methylphenyl)-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine

C16H19N5S2 — CID 7603403

IUPACN-(4-methylphenyl)-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine
SMILESCc1ccc(Nc2nc(CSc3nncn3C(C)C)cs2)cc1
InChIInChI=1S/C16H19N5S2/c1-11(2)21-10-17-20-16(21)23-9-14-8-22-15(19-14)18-13-6-4-12(3)5-7-13/h4-8,10-11H,9H2,1-3H3,(H,18,19)
InChIKeyABWHKTKMOOARCZ-UHFFFAOYSA-N
MW345.50 g/mol
LogP4.66
Rot. Bonds6

About N-(4-methylphenyl)-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine

N-(4-methylphenyl)-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine (PubChem CID 7603403) has the molecular formula C16H19N5S2 and a molecular weight of 345.50 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine
PubChem CID7603403
Molecular FormulaC16H19N5S2
Molecular Weight345.50 g/mol
Exact Mass345.11
IUPAC NameN-(4-methylphenyl)-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine
SMILESCc1ccc(Nc2nc(CSc3nncn3C(C)C)cs2)cc1
InChIInChI=1S/C16H19N5S2/c1-11(2)21-10-17-20-16(21)23-9-14-8-22-15(19-14)18-13-6-4-12(3)5-7-13/h4-8,10-11H,9H2,1-3H3,(H,18,19)
InChIKeyABWHKTKMOOARCZ-UHFFFAOYSA-N
XLogP4.66
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.50
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine?
The IUPAC name of N-(4-methylphenyl)-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine (CID 7603403) is N-(4-methylphenyl)-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-(4-methylphenyl)-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-(4-methylphenyl)-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine is Cc1ccc(Nc2nc(CSc3nncn3C(C)C)cs2)cc1.
What is the InChIKey of N-(4-methylphenyl)-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine?
The InChIKey is ABWHKTKMOOARCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5S2/c1-11(2)21-10-17-20-16(21)23-9-14-8-22-15(19-14)18-13-6-4-12(3)5-7-13/h4-8,10-11H,9H2,1-3H3,(H,18,19).
What are the key properties of N-(4-methylphenyl)-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine?
N-(4-methylphenyl)-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine has a molecular weight of 345.50 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 7603403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).