[2-(4-methylpiperazin-1-yl)phenyl]methyliminothiourea

C13H19N5S — CID 42608445

IUPAC[2-(4-methylpiperazin-1-yl)phenyl]methyliminothiourea
SMILESCN1CCN(c2ccccc2C/N=N/C(N)=S)CC1
InChIInChI=1S/C13H19N5S/c1-17-6-8-18(9-7-17)12-5-3-2-4-11(12)10-15-16-13(14)19/h2-5H,6-10H2,1H3,(H2,14,19)/b16-15+
InChIKeyKAASZVAHBVMHCO-FOCLMDBBSA-N
MW277.40 g/mol
LogP1.63
Rot. Bonds3

About [2-(4-methylpiperazin-1-yl)phenyl]methyliminothiourea

[2-(4-methylpiperazin-1-yl)phenyl]methyliminothiourea (PubChem CID 42608445) has the molecular formula C13H19N5S and a molecular weight of 277.40 g/mol. Its IUPAC name is [2-(4-methylpiperazin-1-yl)phenyl]methyliminothiourea.

Molecular Properties

Compound Name[2-(4-methylpiperazin-1-yl)phenyl]methyliminothiourea
PubChem CID42608445
Molecular FormulaC13H19N5S
Molecular Weight277.40 g/mol
Exact Mass277.14
IUPAC Name[2-(4-methylpiperazin-1-yl)phenyl]methyliminothiourea
SMILESCN1CCN(c2ccccc2C/N=N/C(N)=S)CC1
InChIInChI=1S/C13H19N5S/c1-17-6-8-18(9-7-17)12-5-3-2-4-11(12)10-15-16-13(14)19/h2-5H,6-10H2,1H3,(H2,14,19)/b16-15+
InChIKeyKAASZVAHBVMHCO-FOCLMDBBSA-N
XLogP1.63
TPSA57.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.40
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperazin-1-yl)phenyl]methyliminothiourea?
The IUPAC name of [2-(4-methylpiperazin-1-yl)phenyl]methyliminothiourea (CID 42608445) is [2-(4-methylpiperazin-1-yl)phenyl]methyliminothiourea.
What is the SMILES notation for [2-(4-methylpiperazin-1-yl)phenyl]methyliminothiourea?
The canonical SMILES for [2-(4-methylpiperazin-1-yl)phenyl]methyliminothiourea is CN1CCN(c2ccccc2C/N=N/C(N)=S)CC1.
What is the InChIKey of [2-(4-methylpiperazin-1-yl)phenyl]methyliminothiourea?
The InChIKey is KAASZVAHBVMHCO-FOCLMDBBSA-N. The full InChI is InChI=1S/C13H19N5S/c1-17-6-8-18(9-7-17)12-5-3-2-4-11(12)10-15-16-13(14)19/h2-5H,6-10H2,1H3,(H2,14,19)/b16-15+.
What are the key properties of [2-(4-methylpiperazin-1-yl)phenyl]methyliminothiourea?
[2-(4-methylpiperazin-1-yl)phenyl]methyliminothiourea has a molecular weight of 277.40 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperazin-1-yl)phenyl]methyliminothiourea is sourced from PubChem (CID 42608445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).