N-(1H-pyrazol-4-ylmethyl)thian-4-amine

C9H15N3S — CID 60999679

IUPACN-(1H-pyrazol-4-ylmethyl)thian-4-amine
SMILESc1n[nH]cc1CNC1CCSCC1
InChIInChI=1S/C9H15N3S/c1-3-13-4-2-9(1)10-5-8-6-11-12-7-8/h6-7,9-10H,1-5H2,(H,11,12)
InChIKeyJPWNROWSJQTOCF-UHFFFAOYSA-N
MW197.31 g/mol
LogP1.39
Rot. Bonds3

About N-(1H-pyrazol-4-ylmethyl)thian-4-amine

N-(1H-pyrazol-4-ylmethyl)thian-4-amine (PubChem CID 60999679) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is N-(1H-pyrazol-4-ylmethyl)thian-4-amine.

Molecular Properties

Compound NameN-(1H-pyrazol-4-ylmethyl)thian-4-amine
PubChem CID60999679
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC NameN-(1H-pyrazol-4-ylmethyl)thian-4-amine
SMILESc1n[nH]cc1CNC1CCSCC1
InChIInChI=1S/C9H15N3S/c1-3-13-4-2-9(1)10-5-8-6-11-12-7-8/h6-7,9-10H,1-5H2,(H,11,12)
InChIKeyJPWNROWSJQTOCF-UHFFFAOYSA-N
XLogP1.39
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1H-pyrazol-4-ylmethyl)thian-4-amine?
The IUPAC name of N-(1H-pyrazol-4-ylmethyl)thian-4-amine (CID 60999679) is N-(1H-pyrazol-4-ylmethyl)thian-4-amine.
What is the SMILES notation for N-(1H-pyrazol-4-ylmethyl)thian-4-amine?
The canonical SMILES for N-(1H-pyrazol-4-ylmethyl)thian-4-amine is c1n[nH]cc1CNC1CCSCC1.
What is the InChIKey of N-(1H-pyrazol-4-ylmethyl)thian-4-amine?
The InChIKey is JPWNROWSJQTOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S/c1-3-13-4-2-9(1)10-5-8-6-11-12-7-8/h6-7,9-10H,1-5H2,(H,11,12).
What are the key properties of N-(1H-pyrazol-4-ylmethyl)thian-4-amine?
N-(1H-pyrazol-4-ylmethyl)thian-4-amine has a molecular weight of 197.31 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrazol-4-ylmethyl)thian-4-amine is sourced from PubChem (CID 60999679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).