N-propyl-1H-pyrazole-4-carbothioamide

C7H11N3S — CID 172716568

IUPACN-propyl-1H-pyrazole-4-carbothioamide
SMILESCCCNC(=S)c1cn[nH]c1
InChIInChI=1S/C7H11N3S/c1-2-3-8-7(11)6-4-9-10-5-6/h4-5H,2-3H2,1H3,(H,8,11)(H,9,10)
InChIKeyFYCNSDXFURBVNI-UHFFFAOYSA-N
MW169.25 g/mol
LogP1.08
Rot. Bonds3

About N-propyl-1H-pyrazole-4-carbothioamide

N-propyl-1H-pyrazole-4-carbothioamide (PubChem CID 172716568) has the molecular formula C7H11N3S and a molecular weight of 169.25 g/mol. Its IUPAC name is N-propyl-1H-pyrazole-4-carbothioamide.

Molecular Properties

Compound NameN-propyl-1H-pyrazole-4-carbothioamide
PubChem CID172716568
Molecular FormulaC7H11N3S
Molecular Weight169.25 g/mol
Exact Mass169.07
IUPAC NameN-propyl-1H-pyrazole-4-carbothioamide
SMILESCCCNC(=S)c1cn[nH]c1
InChIInChI=1S/C7H11N3S/c1-2-3-8-7(11)6-4-9-10-5-6/h4-5H,2-3H2,1H3,(H,8,11)(H,9,10)
InChIKeyFYCNSDXFURBVNI-UHFFFAOYSA-N
XLogP1.08
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-propyl-1H-pyrazole-4-carbothioamide?
The IUPAC name of N-propyl-1H-pyrazole-4-carbothioamide (CID 172716568) is N-propyl-1H-pyrazole-4-carbothioamide.
What is the SMILES notation for N-propyl-1H-pyrazole-4-carbothioamide?
The canonical SMILES for N-propyl-1H-pyrazole-4-carbothioamide is CCCNC(=S)c1cn[nH]c1.
What is the InChIKey of N-propyl-1H-pyrazole-4-carbothioamide?
The InChIKey is FYCNSDXFURBVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3S/c1-2-3-8-7(11)6-4-9-10-5-6/h4-5H,2-3H2,1H3,(H,8,11)(H,9,10).
What are the key properties of N-propyl-1H-pyrazole-4-carbothioamide?
N-propyl-1H-pyrazole-4-carbothioamide has a molecular weight of 169.25 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-1H-pyrazole-4-carbothioamide is sourced from PubChem (CID 172716568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).