1-(3-methoxypropyl)-N-(thian-4-yl)pyrazol-3-amine

C12H21N3OS — CID 75380852

IUPAC1-(3-methoxypropyl)-N-(thian-4-yl)pyrazol-3-amine
SMILESCOCCCn1ccc(NC2CCSCC2)n1
InChIInChI=1S/C12H21N3OS/c1-16-8-2-6-15-7-3-12(14-15)13-11-4-9-17-10-5-11/h3,7,11H,2,4-6,8-10H2,1H3,(H,13,14)
InChIKeyRIUQDTYRZRVVTQ-UHFFFAOYSA-N
MW255.39 g/mol
LogP2.23
Rot. Bonds6

About 1-(3-methoxypropyl)-N-(thian-4-yl)pyrazol-3-amine

1-(3-methoxypropyl)-N-(thian-4-yl)pyrazol-3-amine (PubChem CID 75380852) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-N-(thian-4-yl)pyrazol-3-amine.

Molecular Properties

Compound Name1-(3-methoxypropyl)-N-(thian-4-yl)pyrazol-3-amine
PubChem CID75380852
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name1-(3-methoxypropyl)-N-(thian-4-yl)pyrazol-3-amine
SMILESCOCCCn1ccc(NC2CCSCC2)n1
InChIInChI=1S/C12H21N3OS/c1-16-8-2-6-15-7-3-12(14-15)13-11-4-9-17-10-5-11/h3,7,11H,2,4-6,8-10H2,1H3,(H,13,14)
InChIKeyRIUQDTYRZRVVTQ-UHFFFAOYSA-N
XLogP2.23
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-(3-methoxypropyl)-N-(thian-4-yl)pyrazol-3-amine?
The IUPAC name of 1-(3-methoxypropyl)-N-(thian-4-yl)pyrazol-3-amine (CID 75380852) is 1-(3-methoxypropyl)-N-(thian-4-yl)pyrazol-3-amine.
What is the SMILES notation for 1-(3-methoxypropyl)-N-(thian-4-yl)pyrazol-3-amine?
The canonical SMILES for 1-(3-methoxypropyl)-N-(thian-4-yl)pyrazol-3-amine is COCCCn1ccc(NC2CCSCC2)n1.
What is the InChIKey of 1-(3-methoxypropyl)-N-(thian-4-yl)pyrazol-3-amine?
The InChIKey is RIUQDTYRZRVVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-16-8-2-6-15-7-3-12(14-15)13-11-4-9-17-10-5-11/h3,7,11H,2,4-6,8-10H2,1H3,(H,13,14).
What are the key properties of 1-(3-methoxypropyl)-N-(thian-4-yl)pyrazol-3-amine?
1-(3-methoxypropyl)-N-(thian-4-yl)pyrazol-3-amine has a molecular weight of 255.39 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-N-(thian-4-yl)pyrazol-3-amine is sourced from PubChem (CID 75380852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).