diethylaminothiourea

C5H13N3S — CID 55290674

IUPACdiethylaminothiourea
SMILESCCN(CC)NC(N)=S
InChIInChI=1S/C5H13N3S/c1-3-8(4-2)7-5(6)9/h3-4H2,1-2H3,(H3,6,7,9)
InChIKeyKJEXBOIIZJQKQE-UHFFFAOYSA-N
MW147.25 g/mol
LogP0.08
Rot. Bonds3

About diethylaminothiourea

diethylaminothiourea (PubChem CID 55290674) has the molecular formula C5H13N3S and a molecular weight of 147.25 g/mol. Its IUPAC name is diethylaminothiourea.

Molecular Properties

Compound Namediethylaminothiourea
PubChem CID55290674
Molecular FormulaC5H13N3S
Molecular Weight147.25 g/mol
Exact Mass147.08
IUPAC Namediethylaminothiourea
SMILESCCN(CC)NC(N)=S
InChIInChI=1S/C5H13N3S/c1-3-8(4-2)7-5(6)9/h3-4H2,1-2H3,(H3,6,7,9)
InChIKeyKJEXBOIIZJQKQE-UHFFFAOYSA-N
XLogP0.08
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.25
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethylaminothiourea?
The IUPAC name of diethylaminothiourea (CID 55290674) is diethylaminothiourea.
What is the SMILES notation for diethylaminothiourea?
The canonical SMILES for diethylaminothiourea is CCN(CC)NC(N)=S.
What is the InChIKey of diethylaminothiourea?
The InChIKey is KJEXBOIIZJQKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3S/c1-3-8(4-2)7-5(6)9/h3-4H2,1-2H3,(H3,6,7,9).
What are the key properties of diethylaminothiourea?
diethylaminothiourea has a molecular weight of 147.25 g/mol, XLogP of 0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethylaminothiourea is sourced from PubChem (CID 55290674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).