3-[N-[2-(2-methylimidazol-1-yl)ethyl]anilino]propanethioamide

C15H20N4S — CID 61493793

IUPAC3-[N-[2-(2-methylimidazol-1-yl)ethyl]anilino]propanethioamide
SMILESCc1nccn1CCN(CCC(N)=S)c1ccccc1
InChIInChI=1S/C15H20N4S/c1-13-17-8-10-18(13)11-12-19(9-7-15(16)20)14-5-3-2-4-6-14/h2-6,8,10H,7,9,11-12H2,1H3,(H2,16,20)
InChIKeyMXVHPMNNGOUGSR-UHFFFAOYSA-N
MW288.42 g/mol
LogP2.37
Rot. Bonds7

About 3-[N-[2-(2-methylimidazol-1-yl)ethyl]anilino]propanethioamide

3-[N-[2-(2-methylimidazol-1-yl)ethyl]anilino]propanethioamide (PubChem CID 61493793) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 3-[N-[2-(2-methylimidazol-1-yl)ethyl]anilino]propanethioamide.

Molecular Properties

Compound Name3-[N-[2-(2-methylimidazol-1-yl)ethyl]anilino]propanethioamide
PubChem CID61493793
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name3-[N-[2-(2-methylimidazol-1-yl)ethyl]anilino]propanethioamide
SMILESCc1nccn1CCN(CCC(N)=S)c1ccccc1
InChIInChI=1S/C15H20N4S/c1-13-17-8-10-18(13)11-12-19(9-7-15(16)20)14-5-3-2-4-6-14/h2-6,8,10H,7,9,11-12H2,1H3,(H2,16,20)
InChIKeyMXVHPMNNGOUGSR-UHFFFAOYSA-N
XLogP2.37
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.37
H-Bond Donors ≤ 51
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 3-[N-[2-(2-methylimidazol-1-yl)ethyl]anilino]propanethioamide?
The IUPAC name of 3-[N-[2-(2-methylimidazol-1-yl)ethyl]anilino]propanethioamide (CID 61493793) is 3-[N-[2-(2-methylimidazol-1-yl)ethyl]anilino]propanethioamide.
What is the SMILES notation for 3-[N-[2-(2-methylimidazol-1-yl)ethyl]anilino]propanethioamide?
The canonical SMILES for 3-[N-[2-(2-methylimidazol-1-yl)ethyl]anilino]propanethioamide is Cc1nccn1CCN(CCC(N)=S)c1ccccc1.
What is the InChIKey of 3-[N-[2-(2-methylimidazol-1-yl)ethyl]anilino]propanethioamide?
The InChIKey is MXVHPMNNGOUGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c1-13-17-8-10-18(13)11-12-19(9-7-15(16)20)14-5-3-2-4-6-14/h2-6,8,10H,7,9,11-12H2,1H3,(H2,16,20).
What are the key properties of 3-[N-[2-(2-methylimidazol-1-yl)ethyl]anilino]propanethioamide?
3-[N-[2-(2-methylimidazol-1-yl)ethyl]anilino]propanethioamide has a molecular weight of 288.42 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[2-(2-methylimidazol-1-yl)ethyl]anilino]propanethioamide is sourced from PubChem (CID 61493793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).