1-ethyl-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]thiourea

C12H20N6S — CID 134151108

IUPAC1-ethyl-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]thiourea
SMILESCCNC(=S)Nc1cc(N2CCN(C)CC2)ncn1
InChIInChI=1S/C12H20N6S/c1-3-13-12(19)16-10-8-11(15-9-14-10)18-6-4-17(2)5-7-18/h8-9H,3-7H2,1-2H3,(H2,13,14,15,16,19)
InChIKeyURKZPWMTSCUXPE-UHFFFAOYSA-N
MW280.40 g/mol
LogP0.53
Rot. Bonds3

About 1-ethyl-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]thiourea

1-ethyl-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]thiourea (PubChem CID 134151108) has the molecular formula C12H20N6S and a molecular weight of 280.40 g/mol. Its IUPAC name is 1-ethyl-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]thiourea
PubChem CID134151108
Molecular FormulaC12H20N6S
Molecular Weight280.40 g/mol
Exact Mass280.15
IUPAC Name1-ethyl-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]thiourea
SMILESCCNC(=S)Nc1cc(N2CCN(C)CC2)ncn1
InChIInChI=1S/C12H20N6S/c1-3-13-12(19)16-10-8-11(15-9-14-10)18-6-4-17(2)5-7-18/h8-9H,3-7H2,1-2H3,(H2,13,14,15,16,19)
InChIKeyURKZPWMTSCUXPE-UHFFFAOYSA-N
XLogP0.53
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]thiourea?
The IUPAC name of 1-ethyl-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]thiourea (CID 134151108) is 1-ethyl-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]thiourea.
What is the SMILES notation for 1-ethyl-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]thiourea?
The canonical SMILES for 1-ethyl-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]thiourea is CCNC(=S)Nc1cc(N2CCN(C)CC2)ncn1.
What is the InChIKey of 1-ethyl-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]thiourea?
The InChIKey is URKZPWMTSCUXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6S/c1-3-13-12(19)16-10-8-11(15-9-14-10)18-6-4-17(2)5-7-18/h8-9H,3-7H2,1-2H3,(H2,13,14,15,16,19).
What are the key properties of 1-ethyl-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]thiourea?
1-ethyl-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]thiourea has a molecular weight of 280.40 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]thiourea is sourced from PubChem (CID 134151108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).