[3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl] carbamimidothioate

C12H27N5OS — CID 23547664

IUPAC[3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl] carbamimidothioate
SMILES[H]/N=C(\N)SCCC(=O)NCCN(CCC)CCNC
InChIInChI=1S/C12H27N5OS/c1-3-7-17(8-5-15-2)9-6-16-11(18)4-10-19-12(13)14/h15H,3-10H2,1-2H3,(H3,13,14)(H,16,18)
InChIKeyVTJQIYLPKIHVGE-UHFFFAOYSA-N
MW289.45 g/mol
LogP0.05
Rot. Bonds11

About [3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl] carbamimidothioate

[3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl] carbamimidothioate (PubChem CID 23547664) has the molecular formula C12H27N5OS and a molecular weight of 289.45 g/mol. Its IUPAC name is [3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl] carbamimidothioate.

Molecular Properties

Compound Name[3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl] carbamimidothioate
PubChem CID23547664
Molecular FormulaC12H27N5OS
Molecular Weight289.45 g/mol
Exact Mass289.19
IUPAC Name[3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl] carbamimidothioate
SMILES[H]/N=C(\N)SCCC(=O)NCCN(CCC)CCNC
InChIInChI=1S/C12H27N5OS/c1-3-7-17(8-5-15-2)9-6-16-11(18)4-10-19-12(13)14/h15H,3-10H2,1-2H3,(H3,13,14)(H,16,18)
InChIKeyVTJQIYLPKIHVGE-UHFFFAOYSA-N
XLogP0.05
TPSA94.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 [3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl] carbamimidothioate?
The IUPAC name of [3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl] carbamimidothioate (CID 23547664) is [3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl] carbamimidothioate.
What is the SMILES notation for [3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl] carbamimidothioate?
The canonical SMILES for [3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl] carbamimidothioate is [H]/N=C(\N)SCCC(=O)NCCN(CCC)CCNC.
What is the InChIKey of [3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl] carbamimidothioate?
The InChIKey is VTJQIYLPKIHVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N5OS/c1-3-7-17(8-5-15-2)9-6-16-11(18)4-10-19-12(13)14/h15H,3-10H2,1-2H3,(H3,13,14)(H,16,18).
What are the key properties of [3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl] carbamimidothioate?
[3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl] carbamimidothioate has a molecular weight of 289.45 g/mol, XLogP of 0.05, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-(methylamino)ethyl-propylamino]ethylamino]-3-oxopropyl] carbamimidothioate is sourced from PubChem (CID 23547664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).