1-(4-methylpiperazin-1-yl)-3-prop-2-enylthiourea

C9H18N4S — CID 3381940

IUPAC1-(4-methylpiperazin-1-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN1CCN(C)CC1
InChIInChI=1S/C9H18N4S/c1-3-4-10-9(14)11-13-7-5-12(2)6-8-13/h3H,1,4-8H2,2H3,(H2,10,11,14)
InChIKeyLAFOOYXREOKSOM-UHFFFAOYSA-N
MW214.34 g/mol
LogP-0.20
Rot. Bonds3

About 1-(4-methylpiperazin-1-yl)-3-prop-2-enylthiourea

1-(4-methylpiperazin-1-yl)-3-prop-2-enylthiourea (PubChem CID 3381940) has the molecular formula C9H18N4S and a molecular weight of 214.34 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-3-prop-2-enylthiourea
PubChem CID3381940
Molecular FormulaC9H18N4S
Molecular Weight214.34 g/mol
Exact Mass214.13
IUPAC Name1-(4-methylpiperazin-1-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN1CCN(C)CC1
InChIInChI=1S/C9H18N4S/c1-3-4-10-9(14)11-13-7-5-12(2)6-8-13/h3H,1,4-8H2,2H3,(H2,10,11,14)
InChIKeyLAFOOYXREOKSOM-UHFFFAOYSA-N
XLogP-0.20
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.34
LogP ≤ 5-0.20
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-3-prop-2-enylthiourea?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-3-prop-2-enylthiourea (CID 3381940) is 1-(4-methylpiperazin-1-yl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-3-prop-2-enylthiourea is C=CCNC(=S)NN1CCN(C)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-3-prop-2-enylthiourea?
The InChIKey is LAFOOYXREOKSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4S/c1-3-4-10-9(14)11-13-7-5-12(2)6-8-13/h3H,1,4-8H2,2H3,(H2,10,11,14).
What are the key properties of 1-(4-methylpiperazin-1-yl)-3-prop-2-enylthiourea?
1-(4-methylpiperazin-1-yl)-3-prop-2-enylthiourea has a molecular weight of 214.34 g/mol, XLogP of -0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-3-prop-2-enylthiourea is sourced from PubChem (CID 3381940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).