1-[(1-ethylpyrazol-3-yl)methyl]-3-prop-2-enylthiourea

C10H16N4S — CID 4768195

IUPAC1-[(1-ethylpyrazol-3-yl)methyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCc1ccn(CC)n1
InChIInChI=1S/C10H16N4S/c1-3-6-11-10(15)12-8-9-5-7-14(4-2)13-9/h3,5,7H,1,4,6,8H2,2H3,(H2,11,12,15)
InChIKeyISEHWBBBTSANJN-UHFFFAOYSA-N
MW224.33 g/mol
LogP1.05
Rot. Bonds5

About 1-[(1-ethylpyrazol-3-yl)methyl]-3-prop-2-enylthiourea

1-[(1-ethylpyrazol-3-yl)methyl]-3-prop-2-enylthiourea (PubChem CID 4768195) has the molecular formula C10H16N4S and a molecular weight of 224.33 g/mol. Its IUPAC name is 1-[(1-ethylpyrazol-3-yl)methyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(1-ethylpyrazol-3-yl)methyl]-3-prop-2-enylthiourea
PubChem CID4768195
Molecular FormulaC10H16N4S
Molecular Weight224.33 g/mol
Exact Mass224.11
IUPAC Name1-[(1-ethylpyrazol-3-yl)methyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NCc1ccn(CC)n1
InChIInChI=1S/C10H16N4S/c1-3-6-11-10(15)12-8-9-5-7-14(4-2)13-9/h3,5,7H,1,4,6,8H2,2H3,(H2,11,12,15)
InChIKeyISEHWBBBTSANJN-UHFFFAOYSA-N
XLogP1.05
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-Methyl-1H-pyrazol-5-yl)methanamine
CID 7019421
1-Ethyl-N-methyl-1H-pyrazole-5-methanamine
CID 672403
1-(1-ethyl-1H-pyrazol-3-yl)-N-methylmethanamine
CID 672402
2-(5-Methyl-pyrazol-1-yl)-ethylamine
CID 3157298
(1-ethyl-1H-pyrazol-5-yl)methanamine
CID 1257624
1-Ethyl-1H-pyrazole-3-methanamine
CID 4715094
(1-Methylpyrazol-3-yl)methanamine
CID 7019419
methyl((1-methyl-1H-pyrazol-3-yl)methyl)amine
CID 7019424
1-Methyl-5-[(methylamino)methyl]pyrazole
CID 7019426
(1-propyl-1H-pyrazol-5-yl)methanamine
CID 19576790
[1-(propan-2-yl)-1H-pyrazol-5-yl]methanamine
CID 23005976
[1-(propan-2-yl)-1H-pyrazol-3-yl]methanamine
CID 23006006

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrazol-3-yl)methyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(1-ethylpyrazol-3-yl)methyl]-3-prop-2-enylthiourea (CID 4768195) is 1-[(1-ethylpyrazol-3-yl)methyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(1-ethylpyrazol-3-yl)methyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(1-ethylpyrazol-3-yl)methyl]-3-prop-2-enylthiourea is C=CCNC(=S)NCc1ccn(CC)n1.
What is the InChIKey of 1-[(1-ethylpyrazol-3-yl)methyl]-3-prop-2-enylthiourea?
The InChIKey is ISEHWBBBTSANJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4S/c1-3-6-11-10(15)12-8-9-5-7-14(4-2)13-9/h3,5,7H,1,4,6,8H2,2H3,(H2,11,12,15).
What are the key properties of 1-[(1-ethylpyrazol-3-yl)methyl]-3-prop-2-enylthiourea?
1-[(1-ethylpyrazol-3-yl)methyl]-3-prop-2-enylthiourea has a molecular weight of 224.33 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrazol-3-yl)methyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 4768195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).