diethylamino carbamimidothioate

C5H13N3S — CID 150672917

IUPACdiethylamino carbamimidothioate
SMILES[H]/N=C(\N)SN(CC)CC
InChIInChI=1S/C5H13N3S/c1-3-8(4-2)9-5(6)7/h3-4H2,1-2H3,(H3,6,7)
InChIKeyJGGDVFIZLQAVLW-UHFFFAOYSA-N
MW147.25 g/mol
LogP0.87
Rot. Bonds3

About diethylamino carbamimidothioate

diethylamino carbamimidothioate (PubChem CID 150672917) has the molecular formula C5H13N3S and a molecular weight of 147.25 g/mol. Its IUPAC name is diethylamino carbamimidothioate.

Molecular Properties

Compound Namediethylamino carbamimidothioate
PubChem CID150672917
Molecular FormulaC5H13N3S
Molecular Weight147.25 g/mol
Exact Mass147.08
IUPAC Namediethylamino carbamimidothioate
SMILES[H]/N=C(\N)SN(CC)CC
InChIInChI=1S/C5H13N3S/c1-3-8(4-2)9-5(6)7/h3-4H2,1-2H3,(H3,6,7)
InChIKeyJGGDVFIZLQAVLW-UHFFFAOYSA-N
XLogP0.87
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.25
LogP ≤ 50.87
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methanol;methyl carbamimidothioate
CID 174859349
3-(diethylamino)butanimidamide
CID 60913341
2-methylpentan-2-yl carbamimidothioate
CID 18333611
2-(diethylamino)ethanimidamide
CID 3259588
2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
CID 21236844
[(2R)-2-methylbutyl] carbamimidothioate
CID 3084888
carbamimidoyl N,N-dimethylcarbamimidothioate
CID 55291171
propoxymethyl carbamimidothioate
CID 55288894
(1-amino-1-oxobutan-2-yl) carbamimidothioate
CID 65211982
chloro carbamimidothioate
CID 18343918
2,4,4-trimethylpentan-2-yl carbamimidothioate
CID 171632782
diethylphosphorylmethyl carbamimidothioate;hydrochloride
CID 2840069

Frequently Asked Questions

What is the IUPAC name of diethylamino carbamimidothioate?
The IUPAC name of diethylamino carbamimidothioate (CID 150672917) is diethylamino carbamimidothioate.
What is the SMILES notation for diethylamino carbamimidothioate?
The canonical SMILES for diethylamino carbamimidothioate is [H]/N=C(\N)SN(CC)CC.
What is the InChIKey of diethylamino carbamimidothioate?
The InChIKey is JGGDVFIZLQAVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3S/c1-3-8(4-2)9-5(6)7/h3-4H2,1-2H3,(H3,6,7).
What are the key properties of diethylamino carbamimidothioate?
diethylamino carbamimidothioate has a molecular weight of 147.25 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethylamino carbamimidothioate is sourced from PubChem (CID 150672917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).