N-(5,5-dimethylthian-3-yl)-3,5-dimethyl-1H-pyrazol-4-amine

C12H21N3S — CID 79956145

IUPACN-(5,5-dimethylthian-3-yl)-3,5-dimethyl-1H-pyrazol-4-amine
SMILESCc1n[nH]c(C)c1NC1CSCC(C)(C)C1
InChIInChI=1S/C12H21N3S/c1-8-11(9(2)15-14-8)13-10-5-12(3,4)7-16-6-10/h10,13H,5-7H2,1-4H3,(H,14,15)
InChIKeyVVKNIVNTDCKBKL-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.97
Rot. Bonds2

About N-(5,5-dimethylthian-3-yl)-3,5-dimethyl-1H-pyrazol-4-amine

N-(5,5-dimethylthian-3-yl)-3,5-dimethyl-1H-pyrazol-4-amine (PubChem CID 79956145) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is N-(5,5-dimethylthian-3-yl)-3,5-dimethyl-1H-pyrazol-4-amine.

Molecular Properties

Compound NameN-(5,5-dimethylthian-3-yl)-3,5-dimethyl-1H-pyrazol-4-amine
PubChem CID79956145
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC NameN-(5,5-dimethylthian-3-yl)-3,5-dimethyl-1H-pyrazol-4-amine
SMILESCc1n[nH]c(C)c1NC1CSCC(C)(C)C1
InChIInChI=1S/C12H21N3S/c1-8-11(9(2)15-14-8)13-10-5-12(3,4)7-16-6-10/h10,13H,5-7H2,1-4H3,(H,14,15)
InChIKeyVVKNIVNTDCKBKL-UHFFFAOYSA-N
XLogP2.97
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(5,5-dimethylthian-3-yl)-3,5-dimethyl-1H-pyrazol-4-amine?
The IUPAC name of N-(5,5-dimethylthian-3-yl)-3,5-dimethyl-1H-pyrazol-4-amine (CID 79956145) is N-(5,5-dimethylthian-3-yl)-3,5-dimethyl-1H-pyrazol-4-amine.
What is the SMILES notation for N-(5,5-dimethylthian-3-yl)-3,5-dimethyl-1H-pyrazol-4-amine?
The canonical SMILES for N-(5,5-dimethylthian-3-yl)-3,5-dimethyl-1H-pyrazol-4-amine is Cc1n[nH]c(C)c1NC1CSCC(C)(C)C1.
What is the InChIKey of N-(5,5-dimethylthian-3-yl)-3,5-dimethyl-1H-pyrazol-4-amine?
The InChIKey is VVKNIVNTDCKBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-8-11(9(2)15-14-8)13-10-5-12(3,4)7-16-6-10/h10,13H,5-7H2,1-4H3,(H,14,15).
What are the key properties of N-(5,5-dimethylthian-3-yl)-3,5-dimethyl-1H-pyrazol-4-amine?
N-(5,5-dimethylthian-3-yl)-3,5-dimethyl-1H-pyrazol-4-amine has a molecular weight of 239.39 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dimethylthian-3-yl)-3,5-dimethyl-1H-pyrazol-4-amine is sourced from PubChem (CID 79956145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).