[1-(diethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate

C9H19N5OS — CID 83083155

IUPAC[1-(diethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SC(C)C(=O)N(CC)CC
InChIInChI=1S/C9H19N5OS/c1-4-14(5-2)7(15)6(3)16-9(12)13-8(10)11/h6H,4-5H2,1-3H3,(H5,10,11,12,13)
InChIKeySWMPWJOLMYHVAL-UHFFFAOYSA-N
MW245.35 g/mol
LogP0.18
Rot. Bonds4

About [1-(diethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate

[1-(diethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate (PubChem CID 83083155) has the molecular formula C9H19N5OS and a molecular weight of 245.35 g/mol. Its IUPAC name is [1-(diethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name[1-(diethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate
PubChem CID83083155
Molecular FormulaC9H19N5OS
Molecular Weight245.35 g/mol
Exact Mass245.13
IUPAC Name[1-(diethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SC(C)C(=O)N(CC)CC
InChIInChI=1S/C9H19N5OS/c1-4-14(5-2)7(15)6(3)16-9(12)13-8(10)11/h6H,4-5H2,1-3H3,(H5,10,11,12,13)
InChIKeySWMPWJOLMYHVAL-UHFFFAOYSA-N
XLogP0.18
TPSA108.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 50.18
H-Bond Donors ≤ 53
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 [1-(diethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of [1-(diethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate (CID 83083155) is [1-(diethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for [1-(diethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for [1-(diethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SC(C)C(=O)N(CC)CC.
What is the InChIKey of [1-(diethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate?
The InChIKey is SWMPWJOLMYHVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N5OS/c1-4-14(5-2)7(15)6(3)16-9(12)13-8(10)11/h6H,4-5H2,1-3H3,(H5,10,11,12,13).
What are the key properties of [1-(diethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate?
[1-(diethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate has a molecular weight of 245.35 g/mol, XLogP of 0.18, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(diethylamino)-1-oxopropan-2-yl] N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83083155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).