N-ethyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide

C16H25FN4OS — CID 111310970

IUPACN-ethyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide
SMILESCCNC(=O)C/N=C(\NCC)NCCCSc1ccc(F)cc1
InChIInChI=1S/C16H25FN4OS/c1-3-18-15(22)12-21-16(19-4-2)20-10-5-11-23-14-8-6-13(17)7-9-14/h6-9H,3-5,10-12H2,1-2H3,(H,18,22)(H2,19,20,21)
InChIKeyQFVKEPLPBIPEAS-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.00
Rot. Bonds9

About N-ethyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide

N-ethyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide (PubChem CID 111310970) has the molecular formula C16H25FN4OS and a molecular weight of 340.47 g/mol. Its IUPAC name is N-ethyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide.

Molecular Properties

Compound NameN-ethyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide
PubChem CID111310970
Molecular FormulaC16H25FN4OS
Molecular Weight340.47 g/mol
Exact Mass340.17
IUPAC NameN-ethyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide
SMILESCCNC(=O)C/N=C(\NCC)NCCCSc1ccc(F)cc1
InChIInChI=1S/C16H25FN4OS/c1-3-18-15(22)12-21-16(19-4-2)20-10-5-11-23-14-8-6-13(17)7-9-14/h6-9H,3-5,10-12H2,1-2H3,(H,18,22)(H2,19,20,21)
InChIKeyQFVKEPLPBIPEAS-UHFFFAOYSA-N
XLogP2.00
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.00
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide?
The IUPAC name of N-ethyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide (CID 111310970) is N-ethyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide.
What is the SMILES notation for N-ethyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide?
The canonical SMILES for N-ethyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide is CCNC(=O)C/N=C(\NCC)NCCCSc1ccc(F)cc1.
What is the InChIKey of N-ethyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide?
The InChIKey is QFVKEPLPBIPEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN4OS/c1-3-18-15(22)12-21-16(19-4-2)20-10-5-11-23-14-8-6-13(17)7-9-14/h6-9H,3-5,10-12H2,1-2H3,(H,18,22)(H2,19,20,21).
What are the key properties of N-ethyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide?
N-ethyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide has a molecular weight of 340.47 g/mol, XLogP of 2.00, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide is sourced from PubChem (CID 111310970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).