1-(4-methylpiperazin-1-yl)-3-(2-nitrophenyl)thiourea

C12H17N5O2S — CID 23742002

IUPAC1-(4-methylpiperazin-1-yl)-3-(2-nitrophenyl)thiourea
SMILESCN1CCN(NC(=S)Nc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H17N5O2S/c1-15-6-8-16(9-7-15)14-12(20)13-10-4-2-3-5-11(10)17(18)19/h2-5H,6-9H2,1H3,(H2,13,14,20)
InChIKeySSKCCXLNFFBZET-UHFFFAOYSA-N
MW295.37 g/mol
LogP1.04
Rot. Bonds3

About 1-(4-methylpiperazin-1-yl)-3-(2-nitrophenyl)thiourea

1-(4-methylpiperazin-1-yl)-3-(2-nitrophenyl)thiourea (PubChem CID 23742002) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-3-(2-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-3-(2-nitrophenyl)thiourea
PubChem CID23742002
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name1-(4-methylpiperazin-1-yl)-3-(2-nitrophenyl)thiourea
SMILESCN1CCN(NC(=S)Nc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H17N5O2S/c1-15-6-8-16(9-7-15)14-12(20)13-10-4-2-3-5-11(10)17(18)19/h2-5H,6-9H2,1H3,(H2,13,14,20)
InChIKeySSKCCXLNFFBZET-UHFFFAOYSA-N
XLogP1.04
TPSA73.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(2-nitrophenyl)thiourea?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-3-(2-nitrophenyl)thiourea (CID 23742002) is 1-(4-methylpiperazin-1-yl)-3-(2-nitrophenyl)thiourea.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-3-(2-nitrophenyl)thiourea?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-3-(2-nitrophenyl)thiourea is CN1CCN(NC(=S)Nc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-3-(2-nitrophenyl)thiourea?
The InChIKey is SSKCCXLNFFBZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-15-6-8-16(9-7-15)14-12(20)13-10-4-2-3-5-11(10)17(18)19/h2-5H,6-9H2,1H3,(H2,13,14,20).
What are the key properties of 1-(4-methylpiperazin-1-yl)-3-(2-nitrophenyl)thiourea?
1-(4-methylpiperazin-1-yl)-3-(2-nitrophenyl)thiourea has a molecular weight of 295.37 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-3-(2-nitrophenyl)thiourea is sourced from PubChem (CID 23742002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).