1-[amino-(4-methylpiperazin-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea

C15H24N6S — CID 57284394

IUPAC1-[amino-(4-methylpiperazin-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea
SMILESCN1CCN(C(N)=NC(=S)NCCCc2ccccn2)CC1
InChIInChI=1S/C15H24N6S/c1-20-9-11-21(12-10-20)14(16)19-15(22)18-8-4-6-13-5-2-3-7-17-13/h2-3,5,7H,4,6,8-12H2,1H3,(H3,16,18,19,22)
InChIKeyJKNYOCOGVOXXFV-UHFFFAOYSA-N
MW320.47 g/mol
LogP0.45
Rot. Bonds4

About 1-[amino-(4-methylpiperazin-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea

1-[amino-(4-methylpiperazin-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea (PubChem CID 57284394) has the molecular formula C15H24N6S and a molecular weight of 320.47 g/mol. Its IUPAC name is 1-[amino-(4-methylpiperazin-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[amino-(4-methylpiperazin-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea
PubChem CID57284394
Molecular FormulaC15H24N6S
Molecular Weight320.47 g/mol
Exact Mass320.18
IUPAC Name1-[amino-(4-methylpiperazin-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea
SMILESCN1CCN(C(N)=NC(=S)NCCCc2ccccn2)CC1
InChIInChI=1S/C15H24N6S/c1-20-9-11-21(12-10-20)14(16)19-15(22)18-8-4-6-13-5-2-3-7-17-13/h2-3,5,7H,4,6,8-12H2,1H3,(H3,16,18,19,22)
InChIKeyJKNYOCOGVOXXFV-UHFFFAOYSA-N
XLogP0.45
TPSA69.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[amino(azepan-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea
CID 57059065
1-[amino(pyrrolidin-1-yl)methylidene]-3-(2-pyridin-2-ylethyl)thiourea
CID 57063003
4-pyridin-2-yl-N-(3-pyridin-2-ylpropyl)butanamide
CID 166230056
2-(4-methylpiperazin-1-yl)-2-oxo-N-(pyridin-2-ylmethyl)acetamide
CID 108517044
N-ethyl-3-pyridin-2-ylpropan-1-amine
CID 59134802
3-phenoxy-N-(3-pyridin-2-ylpropyl)pyrrolidine-1-carboxamide
CID 121499854
3-(4-methylpiperazin-1-yl)-3-oxo-N-(pyridin-2-ylmethyl)propanamide
CID 108944337
3-methylsulfonyl-N-(3-pyridin-2-ylpropyl)propanamide
CID 131923133
1-[2-(1-methylpiperidin-4-yl)oxyphenyl]-3-(3-pyridin-2-ylpropyl)urea
CID 118775035
2-methyl-N-(3-pyridin-2-ylpropyl)propan-2-amine
CID 62549888
1,3-dimethyl-5-(2-pyridin-2-ylethylamino)pyrazole-4-carbothioamide
CID 63758762
1-[amino(piperidin-1-yl)methylidene]-3-[3-(3-methyl-2-pyridinyl)propyl]urea
CID 57004578

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(4-methylpiperazin-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea?
The IUPAC name of 1-[amino-(4-methylpiperazin-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea (CID 57284394) is 1-[amino-(4-methylpiperazin-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea.
What is the SMILES notation for 1-[amino-(4-methylpiperazin-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea?
The canonical SMILES for 1-[amino-(4-methylpiperazin-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea is CN1CCN(C(N)=NC(=S)NCCCc2ccccn2)CC1.
What is the InChIKey of 1-[amino-(4-methylpiperazin-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea?
The InChIKey is JKNYOCOGVOXXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6S/c1-20-9-11-21(12-10-20)14(16)19-15(22)18-8-4-6-13-5-2-3-7-17-13/h2-3,5,7H,4,6,8-12H2,1H3,(H3,16,18,19,22).
What are the key properties of 1-[amino-(4-methylpiperazin-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea?
1-[amino-(4-methylpiperazin-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea has a molecular weight of 320.47 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(4-methylpiperazin-1-yl)methylidene]-3-(3-pyridin-2-ylpropyl)thiourea is sourced from PubChem (CID 57284394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).