1-(4-methylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)thiourea

C13H20N4S2 — CID 139234961

IUPAC1-(4-methylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)thiourea
SMILESCSc1ccc(NC(=S)NN2CCN(C)CC2)cc1
InChIInChI=1S/C13H20N4S2/c1-16-7-9-17(10-8-16)15-13(18)14-11-3-5-12(19-2)6-4-11/h3-6H,7-10H2,1-2H3,(H2,14,15,18)
InChIKeyIRZWEVCRVMULIC-UHFFFAOYSA-N
MW296.47 g/mol
LogP1.86
Rot. Bonds3

About 1-(4-methylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)thiourea

1-(4-methylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)thiourea (PubChem CID 139234961) has the molecular formula C13H20N4S2 and a molecular weight of 296.47 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)thiourea
PubChem CID139234961
Molecular FormulaC13H20N4S2
Molecular Weight296.47 g/mol
Exact Mass296.11
IUPAC Name1-(4-methylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)thiourea
SMILESCSc1ccc(NC(=S)NN2CCN(C)CC2)cc1
InChIInChI=1S/C13H20N4S2/c1-16-7-9-17(10-8-16)15-13(18)14-11-3-5-12(19-2)6-4-11/h3-6H,7-10H2,1-2H3,(H2,14,15,18)
InChIKeyIRZWEVCRVMULIC-UHFFFAOYSA-N
XLogP1.86
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.47
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-(4-methylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)thiourea?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)thiourea (CID 139234961) is 1-(4-methylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)thiourea.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)thiourea?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)thiourea is CSc1ccc(NC(=S)NN2CCN(C)CC2)cc1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)thiourea?
The InChIKey is IRZWEVCRVMULIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S2/c1-16-7-9-17(10-8-16)15-13(18)14-11-3-5-12(19-2)6-4-11/h3-6H,7-10H2,1-2H3,(H2,14,15,18).
What are the key properties of 1-(4-methylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)thiourea?
1-(4-methylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)thiourea has a molecular weight of 296.47 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-3-(4-methylsulfanylphenyl)thiourea is sourced from PubChem (CID 139234961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).