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

C14H25N3S — CID 79948533

IUPAC4,4-dimethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thian-3-amine
SMILESCc1[nH]ncc1CCCNC1CSCCC1(C)C
InChIInChI=1S/C14H25N3S/c1-11-12(9-16-17-11)5-4-7-15-13-10-18-8-6-14(13,2)3/h9,13,15H,4-8,10H2,1-3H3,(H,16,17)
InChIKeyRVIYYDLXICKOGI-UHFFFAOYSA-N
MW267.44 g/mol
LogP2.77
Rot. Bonds5

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

4,4-dimethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thian-3-amine (PubChem CID 79948533) has the molecular formula C14H25N3S and a molecular weight of 267.44 g/mol. Its IUPAC name is 4,4-dimethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thian-3-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thian-3-amine
PubChem CID79948533
Molecular FormulaC14H25N3S
Molecular Weight267.44 g/mol
Exact Mass267.18
IUPAC Name4,4-dimethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thian-3-amine
SMILESCc1[nH]ncc1CCCNC1CSCCC1(C)C
InChIInChI=1S/C14H25N3S/c1-11-12(9-16-17-11)5-4-7-15-13-10-18-8-6-14(13,2)3/h9,13,15H,4-8,10H2,1-3H3,(H,16,17)
InChIKeyRVIYYDLXICKOGI-UHFFFAOYSA-N
XLogP2.77
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thian-3-amine?
The IUPAC name of 4,4-dimethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thian-3-amine (CID 79948533) is 4,4-dimethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thian-3-amine.
What is the SMILES notation for 4,4-dimethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thian-3-amine?
The canonical SMILES for 4,4-dimethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thian-3-amine is Cc1[nH]ncc1CCCNC1CSCCC1(C)C.
What is the InChIKey of 4,4-dimethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thian-3-amine?
The InChIKey is RVIYYDLXICKOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S/c1-11-12(9-16-17-11)5-4-7-15-13-10-18-8-6-14(13,2)3/h9,13,15H,4-8,10H2,1-3H3,(H,16,17).
What are the key properties of 4,4-dimethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thian-3-amine?
4,4-dimethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thian-3-amine has a molecular weight of 267.44 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thian-3-amine is sourced from PubChem (CID 79948533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).