(1-propylpyrazol-4-yl)methanethiol

C7H12N2S — CID 103573669

IUPAC(1-propylpyrazol-4-yl)methanethiol
SMILESCCCn1cc(CS)cn1
InChIInChI=1S/C7H12N2S/c1-2-3-9-5-7(6-10)4-8-9/h4-5,10H,2-3,6H2,1H3
InChIKeyFRRAXBMKQUYQOK-UHFFFAOYSA-N
MW156.25 g/mol
LogP1.72
Rot. Bonds3

About (1-propylpyrazol-4-yl)methanethiol

(1-propylpyrazol-4-yl)methanethiol (PubChem CID 103573669) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is (1-propylpyrazol-4-yl)methanethiol.

Molecular Properties

Compound Name(1-propylpyrazol-4-yl)methanethiol
PubChem CID103573669
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name(1-propylpyrazol-4-yl)methanethiol
SMILESCCCn1cc(CS)cn1
InChIInChI=1S/C7H12N2S/c1-2-3-9-5-7(6-10)4-8-9/h4-5,10H,2-3,6H2,1H3
InChIKeyFRRAXBMKQUYQOK-UHFFFAOYSA-N
XLogP1.72
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[1-(2-methoxyethyl)pyrazol-4-yl]methanethiol
CID 155403637
1-(1-ethylpyrazol-4-yl)-N-[(1-propylpyrazol-4-yl)methyl]methanamine
CID 122166789
3-methyl-N-[(1-propylpyrazol-4-yl)methyl]pentan-3-amine
CID 115632424
1-propyl-N-[(1-propylpyrazol-4-yl)methyl]pyrazol-4-amine;hydrochloride
CID 126965152
4-(3-bromopentyl)-1-propylpyrazole
CID 64508753
(1-propylpyrazol-4-yl)methyl methanesulfonate
CID 103572272
2-methyl-N-[(1-propylpyrazol-4-yl)methyl]pentan-3-amine
CID 115632221
1-phenyl-N-[(1-propylpyrazol-4-yl)methyl]methanamine;hydrochloride
CID 126966319
3-(1-propylpyrazol-4-yl)prop-2-yne-1-thiol
CID 169486183
1,4-dipentylpyrazole
CID 70562897
1-ethyl-N-[(1-propylpyrazol-4-yl)methyl]pyrazol-4-amine;hydrochloride
CID 126964986
N,N'-dimethyl-N'-[(1-propylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 104869896

Frequently Asked Questions

What is the IUPAC name of (1-propylpyrazol-4-yl)methanethiol?
The IUPAC name of (1-propylpyrazol-4-yl)methanethiol (CID 103573669) is (1-propylpyrazol-4-yl)methanethiol.
What is the SMILES notation for (1-propylpyrazol-4-yl)methanethiol?
The canonical SMILES for (1-propylpyrazol-4-yl)methanethiol is CCCn1cc(CS)cn1.
What is the InChIKey of (1-propylpyrazol-4-yl)methanethiol?
The InChIKey is FRRAXBMKQUYQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S/c1-2-3-9-5-7(6-10)4-8-9/h4-5,10H,2-3,6H2,1H3.
What are the key properties of (1-propylpyrazol-4-yl)methanethiol?
(1-propylpyrazol-4-yl)methanethiol has a molecular weight of 156.25 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propylpyrazol-4-yl)methanethiol is sourced from PubChem (CID 103573669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).