N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)methanamine

C13H19N3S2 — CID 78943713

IUPACN-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)methanamine
SMILESCc1ncc(CNCc2nc(C(C)(C)C)cs2)s1
InChIInChI=1S/C13H19N3S2/c1-9-15-6-10(18-9)5-14-7-12-16-11(8-17-12)13(2,3)4/h6,8,14H,5,7H2,1-4H3
InChIKeyPRBZXRWFLWDVNT-UHFFFAOYSA-N
MW281.45 g/mol
LogP3.50
Rot. Bonds4

About N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)methanamine

N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)methanamine (PubChem CID 78943713) has the molecular formula C13H19N3S2 and a molecular weight of 281.45 g/mol. Its IUPAC name is N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)methanamine.

Molecular Properties

Compound NameN-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)methanamine
PubChem CID78943713
Molecular FormulaC13H19N3S2
Molecular Weight281.45 g/mol
Exact Mass281.10
IUPAC NameN-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)methanamine
SMILESCc1ncc(CNCc2nc(C(C)(C)C)cs2)s1
InChIInChI=1S/C13H19N3S2/c1-9-15-6-10(18-9)5-14-7-12-16-11(8-17-12)13(2,3)4/h6,8,14H,5,7H2,1-4H3
InChIKeyPRBZXRWFLWDVNT-UHFFFAOYSA-N
XLogP3.50
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)methanamine?
The IUPAC name of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)methanamine (CID 78943713) is N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)methanamine.
What is the SMILES notation for N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)methanamine?
The canonical SMILES for N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)methanamine is Cc1ncc(CNCc2nc(C(C)(C)C)cs2)s1.
What is the InChIKey of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)methanamine?
The InChIKey is PRBZXRWFLWDVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S2/c1-9-15-6-10(18-9)5-14-7-12-16-11(8-17-12)13(2,3)4/h6,8,14H,5,7H2,1-4H3.
What are the key properties of N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)methanamine?
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)methanamine has a molecular weight of 281.45 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)methanamine is sourced from PubChem (CID 78943713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).