[2-(dipropylamino)-2-oxoethyl] carbamimidothioate

C9H19N3OS — CID 65211908

IUPAC[2-(dipropylamino)-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)N(CCC)CCC
InChIInChI=1S/C9H19N3OS/c1-3-5-12(6-4-2)8(13)7-14-9(10)11/h3-7H2,1-2H3,(H3,10,11)
InChIKeyXNXFVSSRSOCDCJ-UHFFFAOYSA-N
MW217.34 g/mol
LogP1.26
Rot. Bonds6

About [2-(dipropylamino)-2-oxoethyl] carbamimidothioate

[2-(dipropylamino)-2-oxoethyl] carbamimidothioate (PubChem CID 65211908) has the molecular formula C9H19N3OS and a molecular weight of 217.34 g/mol. Its IUPAC name is [2-(dipropylamino)-2-oxoethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-(dipropylamino)-2-oxoethyl] carbamimidothioate
PubChem CID65211908
Molecular FormulaC9H19N3OS
Molecular Weight217.34 g/mol
Exact Mass217.12
IUPAC Name[2-(dipropylamino)-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)N(CCC)CCC
InChIInChI=1S/C9H19N3OS/c1-3-5-12(6-4-2)8(13)7-14-9(10)11/h3-7H2,1-2H3,(H3,10,11)
InChIKeyXNXFVSSRSOCDCJ-UHFFFAOYSA-N
XLogP1.26
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [2-(dipropylamino)-2-oxoethyl] carbamimidothioate?
The IUPAC name of [2-(dipropylamino)-2-oxoethyl] carbamimidothioate (CID 65211908) is [2-(dipropylamino)-2-oxoethyl] carbamimidothioate.
What is the SMILES notation for [2-(dipropylamino)-2-oxoethyl] carbamimidothioate?
The canonical SMILES for [2-(dipropylamino)-2-oxoethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)N(CCC)CCC.
What is the InChIKey of [2-(dipropylamino)-2-oxoethyl] carbamimidothioate?
The InChIKey is XNXFVSSRSOCDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3OS/c1-3-5-12(6-4-2)8(13)7-14-9(10)11/h3-7H2,1-2H3,(H3,10,11).
What are the key properties of [2-(dipropylamino)-2-oxoethyl] carbamimidothioate?
[2-(dipropylamino)-2-oxoethyl] carbamimidothioate has a molecular weight of 217.34 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dipropylamino)-2-oxoethyl] carbamimidothioate is sourced from PubChem (CID 65211908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).