N-[[1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine

C13H20N4S2 — CID 63814514

IUPACN-[[1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCc1nn(C)c(Sc2nccs2)c1CNC(C)(C)C
InChIInChI=1S/C13H20N4S2/c1-9-10(8-15-13(2,3)4)11(17(5)16-9)19-12-14-6-7-18-12/h6-7,15H,8H2,1-5H3
InChIKeyRLQPVLUMXVYSCV-UHFFFAOYSA-N
MW296.46 g/mol
LogP3.22
Rot. Bonds4

About N-[[1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine

N-[[1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 63814514) has the molecular formula C13H20N4S2 and a molecular weight of 296.46 g/mol. Its IUPAC name is N-[[1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine
PubChem CID63814514
Molecular FormulaC13H20N4S2
Molecular Weight296.46 g/mol
Exact Mass296.11
IUPAC NameN-[[1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCc1nn(C)c(Sc2nccs2)c1CNC(C)(C)C
InChIInChI=1S/C13H20N4S2/c1-9-10(8-15-13(2,3)4)11(17(5)16-9)19-12-14-6-7-18-12/h6-7,15H,8H2,1-5H3
InChIKeyRLQPVLUMXVYSCV-UHFFFAOYSA-N
XLogP3.22
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine (CID 63814514) is N-[[1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine is Cc1nn(C)c(Sc2nccs2)c1CNC(C)(C)C.
What is the InChIKey of N-[[1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is RLQPVLUMXVYSCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S2/c1-9-10(8-15-13(2,3)4)11(17(5)16-9)19-12-14-6-7-18-12/h6-7,15H,8H2,1-5H3.
What are the key properties of N-[[1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine?
N-[[1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 296.46 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1,3-dimethyl-5-(1,3-thiazol-2-ylsulfanyl)pyrazol-4-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 63814514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).