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

C18H29FN4OS — CID 111310978

IUPACN-tert-butyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCCSc1ccc(F)cc1
InChIInChI=1S/C18H29FN4OS/c1-5-20-17(22-13-16(24)23-18(2,3)4)21-11-6-12-25-15-9-7-14(19)8-10-15/h7-10H,5-6,11-13H2,1-4H3,(H,23,24)(H2,20,21,22)
InChIKeyDQQNZRMVBULMDT-UHFFFAOYSA-N
MW368.52 g/mol
LogP2.78
Rot. Bonds8

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

N-tert-butyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide (PubChem CID 111310978) has the molecular formula C18H29FN4OS and a molecular weight of 368.52 g/mol. Its IUPAC name is N-tert-butyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide
PubChem CID111310978
Molecular FormulaC18H29FN4OS
Molecular Weight368.52 g/mol
Exact Mass368.20
IUPAC NameN-tert-butyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCCSc1ccc(F)cc1
InChIInChI=1S/C18H29FN4OS/c1-5-20-17(22-13-16(24)23-18(2,3)4)21-11-6-12-25-15-9-7-14(19)8-10-15/h7-10H,5-6,11-13H2,1-4H3,(H,23,24)(H2,20,21,22)
InChIKeyDQQNZRMVBULMDT-UHFFFAOYSA-N
XLogP2.78
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 52.78
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-tert-butyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide (CID 111310978) is N-tert-butyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide is CCN/C(=N\CC(=O)NC(C)(C)C)NCCCSc1ccc(F)cc1.
What is the InChIKey of N-tert-butyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide?
The InChIKey is DQQNZRMVBULMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4OS/c1-5-20-17(22-13-16(24)23-18(2,3)4)21-11-6-12-25-15-9-7-14(19)8-10-15/h7-10H,5-6,11-13H2,1-4H3,(H,23,24)(H2,20,21,22).
What are the key properties of N-tert-butyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide?
N-tert-butyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide has a molecular weight of 368.52 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide is sourced from PubChem (CID 111310978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).