1-[2-(diethylamino)ethyl]-N-(1,1-dioxothian-4-yl)pyrazol-4-amine

C14H26N4O2S — CID 60931692

IUPAC1-[2-(diethylamino)ethyl]-N-(1,1-dioxothian-4-yl)pyrazol-4-amine
SMILESCCN(CC)CCn1cc(NC2CCS(=O)(=O)CC2)cn1
InChIInChI=1S/C14H26N4O2S/c1-3-17(4-2)7-8-18-12-14(11-15-18)16-13-5-9-21(19,20)10-6-13/h11-13,16H,3-10H2,1-2H3
InChIKeyXMROEVFFFQIKGI-UHFFFAOYSA-N
MW314.46 g/mol
LogP1.21
Rot. Bonds7

About 1-[2-(diethylamino)ethyl]-N-(1,1-dioxothian-4-yl)pyrazol-4-amine

1-[2-(diethylamino)ethyl]-N-(1,1-dioxothian-4-yl)pyrazol-4-amine (PubChem CID 60931692) has the molecular formula C14H26N4O2S and a molecular weight of 314.46 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-N-(1,1-dioxothian-4-yl)pyrazol-4-amine.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-N-(1,1-dioxothian-4-yl)pyrazol-4-amine
PubChem CID60931692
Molecular FormulaC14H26N4O2S
Molecular Weight314.46 g/mol
Exact Mass314.18
IUPAC Name1-[2-(diethylamino)ethyl]-N-(1,1-dioxothian-4-yl)pyrazol-4-amine
SMILESCCN(CC)CCn1cc(NC2CCS(=O)(=O)CC2)cn1
InChIInChI=1S/C14H26N4O2S/c1-3-17(4-2)7-8-18-12-14(11-15-18)16-13-5-9-21(19,20)10-6-13/h11-13,16H,3-10H2,1-2H3
InChIKeyXMROEVFFFQIKGI-UHFFFAOYSA-N
XLogP1.21
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-N-(1,1-dioxothian-4-yl)pyrazol-4-amine?
The IUPAC name of 1-[2-(diethylamino)ethyl]-N-(1,1-dioxothian-4-yl)pyrazol-4-amine (CID 60931692) is 1-[2-(diethylamino)ethyl]-N-(1,1-dioxothian-4-yl)pyrazol-4-amine.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-N-(1,1-dioxothian-4-yl)pyrazol-4-amine?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-N-(1,1-dioxothian-4-yl)pyrazol-4-amine is CCN(CC)CCn1cc(NC2CCS(=O)(=O)CC2)cn1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-N-(1,1-dioxothian-4-yl)pyrazol-4-amine?
The InChIKey is XMROEVFFFQIKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O2S/c1-3-17(4-2)7-8-18-12-14(11-15-18)16-13-5-9-21(19,20)10-6-13/h11-13,16H,3-10H2,1-2H3.
What are the key properties of 1-[2-(diethylamino)ethyl]-N-(1,1-dioxothian-4-yl)pyrazol-4-amine?
1-[2-(diethylamino)ethyl]-N-(1,1-dioxothian-4-yl)pyrazol-4-amine has a molecular weight of 314.46 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-N-(1,1-dioxothian-4-yl)pyrazol-4-amine is sourced from PubChem (CID 60931692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).