3-(diethylamino)-N,N-diethyl-3-phenyliminopropanethioamide

C17H27N3S — CID 10780934

IUPAC3-(diethylamino)-N,N-diethyl-3-phenyliminopropanethioamide
SMILESCCN(CC)C(=S)C/C(=N\c1ccccc1)N(CC)CC
InChIInChI=1S/C17H27N3S/c1-5-19(6-2)16(14-17(21)20(7-3)8-4)18-15-12-10-9-11-13-15/h9-13H,5-8,14H2,1-4H3/b18-16+
InChIKeyOSWSZEDWRAHZTB-FBMGVBCBSA-N
MW305.49 g/mol
LogP4.12
Rot. Bonds7

About 3-(diethylamino)-N,N-diethyl-3-phenyliminopropanethioamide

3-(diethylamino)-N,N-diethyl-3-phenyliminopropanethioamide (PubChem CID 10780934) has the molecular formula C17H27N3S and a molecular weight of 305.49 g/mol. Its IUPAC name is 3-(diethylamino)-N,N-diethyl-3-phenyliminopropanethioamide.

Molecular Properties

Compound Name3-(diethylamino)-N,N-diethyl-3-phenyliminopropanethioamide
PubChem CID10780934
Molecular FormulaC17H27N3S
Molecular Weight305.49 g/mol
Exact Mass305.19
IUPAC Name3-(diethylamino)-N,N-diethyl-3-phenyliminopropanethioamide
SMILESCCN(CC)C(=S)C/C(=N\c1ccccc1)N(CC)CC
InChIInChI=1S/C17H27N3S/c1-5-19(6-2)16(14-17(21)20(7-3)8-4)18-15-12-10-9-11-13-15/h9-13H,5-8,14H2,1-4H3/b18-16+
InChIKeyOSWSZEDWRAHZTB-FBMGVBCBSA-N
XLogP4.12
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-N,N-diethyl-3-phenyliminopropanethioamide?
The IUPAC name of 3-(diethylamino)-N,N-diethyl-3-phenyliminopropanethioamide (CID 10780934) is 3-(diethylamino)-N,N-diethyl-3-phenyliminopropanethioamide.
What is the SMILES notation for 3-(diethylamino)-N,N-diethyl-3-phenyliminopropanethioamide?
The canonical SMILES for 3-(diethylamino)-N,N-diethyl-3-phenyliminopropanethioamide is CCN(CC)C(=S)C/C(=N\c1ccccc1)N(CC)CC.
What is the InChIKey of 3-(diethylamino)-N,N-diethyl-3-phenyliminopropanethioamide?
The InChIKey is OSWSZEDWRAHZTB-FBMGVBCBSA-N. The full InChI is InChI=1S/C17H27N3S/c1-5-19(6-2)16(14-17(21)20(7-3)8-4)18-15-12-10-9-11-13-15/h9-13H,5-8,14H2,1-4H3/b18-16+.
What are the key properties of 3-(diethylamino)-N,N-diethyl-3-phenyliminopropanethioamide?
3-(diethylamino)-N,N-diethyl-3-phenyliminopropanethioamide has a molecular weight of 305.49 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-N,N-diethyl-3-phenyliminopropanethioamide is sourced from PubChem (CID 10780934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).