4,4-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine

C12H21N3S — CID 79947863

IUPAC4,4-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine
SMILESCc1[nH]ncc1CNC1CSCCC1(C)C
InChIInChI=1S/C12H21N3S/c1-9-10(7-14-15-9)6-13-11-8-16-5-4-12(11,2)3/h7,11,13H,4-6,8H2,1-3H3,(H,14,15)
InChIKeyBQBIGMTXWNFEKS-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.34
Rot. Bonds3

About 4,4-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine

4,4-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine (PubChem CID 79947863) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 4,4-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine
PubChem CID79947863
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name4,4-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine
SMILESCc1[nH]ncc1CNC1CSCCC1(C)C
InChIInChI=1S/C12H21N3S/c1-9-10(7-14-15-9)6-13-11-8-16-5-4-12(11,2)3/h7,11,13H,4-6,8H2,1-3H3,(H,14,15)
InChIKeyBQBIGMTXWNFEKS-UHFFFAOYSA-N
XLogP2.34
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine?
The IUPAC name of 4,4-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine (CID 79947863) is 4,4-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine.
What is the SMILES notation for 4,4-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine?
The canonical SMILES for 4,4-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine is Cc1[nH]ncc1CNC1CSCCC1(C)C.
What is the InChIKey of 4,4-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine?
The InChIKey is BQBIGMTXWNFEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-9-10(7-14-15-9)6-13-11-8-16-5-4-12(11,2)3/h7,11,13H,4-6,8H2,1-3H3,(H,14,15).
What are the key properties of 4,4-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine?
4,4-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine has a molecular weight of 239.39 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]thian-3-amine is sourced from PubChem (CID 79947863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).