(4-methyl-1H-pyrazol-5-yl)-(piperidin-1-ylamino)methanethiol

C10H18N4S — CID 91344289

IUPAC(4-methyl-1H-pyrazol-5-yl)-(piperidin-1-ylamino)methanethiol
SMILESCc1cn[nH]c1C(S)NN1CCCCC1
InChIInChI=1S/C10H18N4S/c1-8-7-11-12-9(8)10(15)13-14-5-3-2-4-6-14/h7,10,13,15H,2-6H2,1H3,(H,11,12)
InChIKeyPJMNTAYUHALYIT-UHFFFAOYSA-N
MW226.35 g/mol
LogP1.64
Rot. Bonds3

About (4-methyl-1H-pyrazol-5-yl)-(piperidin-1-ylamino)methanethiol

(4-methyl-1H-pyrazol-5-yl)-(piperidin-1-ylamino)methanethiol (PubChem CID 91344289) has the molecular formula C10H18N4S and a molecular weight of 226.35 g/mol. Its IUPAC name is (4-methyl-1H-pyrazol-5-yl)-(piperidin-1-ylamino)methanethiol.

Molecular Properties

Compound Name(4-methyl-1H-pyrazol-5-yl)-(piperidin-1-ylamino)methanethiol
PubChem CID91344289
Molecular FormulaC10H18N4S
Molecular Weight226.35 g/mol
Exact Mass226.13
IUPAC Name(4-methyl-1H-pyrazol-5-yl)-(piperidin-1-ylamino)methanethiol
SMILESCc1cn[nH]c1C(S)NN1CCCCC1
InChIInChI=1S/C10H18N4S/c1-8-7-11-12-9(8)10(15)13-14-5-3-2-4-6-14/h7,10,13,15H,2-6H2,1H3,(H,11,12)
InChIKeyPJMNTAYUHALYIT-UHFFFAOYSA-N
XLogP1.64
TPSA43.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-1H-pyrazol-5-yl)-(piperidin-1-ylamino)methanethiol?
The IUPAC name of (4-methyl-1H-pyrazol-5-yl)-(piperidin-1-ylamino)methanethiol (CID 91344289) is (4-methyl-1H-pyrazol-5-yl)-(piperidin-1-ylamino)methanethiol.
What is the SMILES notation for (4-methyl-1H-pyrazol-5-yl)-(piperidin-1-ylamino)methanethiol?
The canonical SMILES for (4-methyl-1H-pyrazol-5-yl)-(piperidin-1-ylamino)methanethiol is Cc1cn[nH]c1C(S)NN1CCCCC1.
What is the InChIKey of (4-methyl-1H-pyrazol-5-yl)-(piperidin-1-ylamino)methanethiol?
The InChIKey is PJMNTAYUHALYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S/c1-8-7-11-12-9(8)10(15)13-14-5-3-2-4-6-14/h7,10,13,15H,2-6H2,1H3,(H,11,12).
What are the key properties of (4-methyl-1H-pyrazol-5-yl)-(piperidin-1-ylamino)methanethiol?
(4-methyl-1H-pyrazol-5-yl)-(piperidin-1-ylamino)methanethiol has a molecular weight of 226.35 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1H-pyrazol-5-yl)-(piperidin-1-ylamino)methanethiol is sourced from PubChem (CID 91344289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).