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

C12H18N4S — CID 115607824

IUPACN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1H-pyrazol-5-yl)methanamine
SMILESCC(C)(C)c1nc(CNCc2ccn[nH]2)cs1
InChIInChI=1S/C12H18N4S/c1-12(2,3)11-15-10(8-17-11)7-13-6-9-4-5-14-16-9/h4-5,8,13H,6-7H2,1-3H3,(H,14,16)
InChIKeyXSOIUEQXEGUGQH-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.45
Rot. Bonds4

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

N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1H-pyrazol-5-yl)methanamine (PubChem CID 115607824) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1H-pyrazol-5-yl)methanamine.

Molecular Properties

Compound NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1H-pyrazol-5-yl)methanamine
PubChem CID115607824
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC NameN-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1H-pyrazol-5-yl)methanamine
SMILESCC(C)(C)c1nc(CNCc2ccn[nH]2)cs1
InChIInChI=1S/C12H18N4S/c1-12(2,3)11-15-10(8-17-11)7-13-6-9-4-5-14-16-9/h4-5,8,13H,6-7H2,1-3H3,(H,14,16)
InChIKeyXSOIUEQXEGUGQH-UHFFFAOYSA-N
XLogP2.45
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1H-pyrazol-5-yl)methanamine?
The IUPAC name of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1H-pyrazol-5-yl)methanamine (CID 115607824) is N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1H-pyrazol-5-yl)methanamine.
What is the SMILES notation for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1H-pyrazol-5-yl)methanamine?
The canonical SMILES for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1H-pyrazol-5-yl)methanamine is CC(C)(C)c1nc(CNCc2ccn[nH]2)cs1.
What is the InChIKey of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1H-pyrazol-5-yl)methanamine?
The InChIKey is XSOIUEQXEGUGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-12(2,3)11-15-10(8-17-11)7-13-6-9-4-5-14-16-9/h4-5,8,13H,6-7H2,1-3H3,(H,14,16).
What are the key properties of N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1H-pyrazol-5-yl)methanamine?
N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1H-pyrazol-5-yl)methanamine has a molecular weight of 250.37 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-(1H-pyrazol-5-yl)methanamine is sourced from PubChem (CID 115607824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).