3-amino-1,1-diethylthiourea

C5H13N3S — CID 5372930

IUPAC3-amino-1,1-diethylthiourea
SMILESCCN(CC)C(=S)NN
InChIInChI=1S/C5H13N3S/c1-3-8(4-2)5(9)7-6/h3-4,6H2,1-2H3,(H,7,9)
InChIKeyVHVCXPOTKXZFCZ-UHFFFAOYSA-N
MW147.25 g/mol
LogP0.08
Rot. Bonds2

About 3-amino-1,1-diethylthiourea

3-amino-1,1-diethylthiourea (PubChem CID 5372930) has the molecular formula C5H13N3S and a molecular weight of 147.25 g/mol. Its IUPAC name is 3-amino-1,1-diethylthiourea.

Molecular Properties

Compound Name3-amino-1,1-diethylthiourea
PubChem CID5372930
Molecular FormulaC5H13N3S
Molecular Weight147.25 g/mol
Exact Mass147.08
IUPAC Name3-amino-1,1-diethylthiourea
SMILESCCN(CC)C(=S)NN
InChIInChI=1S/C5H13N3S/c1-3-8(4-2)5(9)7-6/h3-4,6H2,1-2H3,(H,7,9)
InChIKeyVHVCXPOTKXZFCZ-UHFFFAOYSA-N
XLogP0.08
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
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': 'hydrazine', 'substructure': 'N/A'}, {'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 3-amino-1,1-diethylthiourea?
The IUPAC name of 3-amino-1,1-diethylthiourea (CID 5372930) is 3-amino-1,1-diethylthiourea.
What is the SMILES notation for 3-amino-1,1-diethylthiourea?
The canonical SMILES for 3-amino-1,1-diethylthiourea is CCN(CC)C(=S)NN.
What is the InChIKey of 3-amino-1,1-diethylthiourea?
The InChIKey is VHVCXPOTKXZFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3S/c1-3-8(4-2)5(9)7-6/h3-4,6H2,1-2H3,(H,7,9).
What are the key properties of 3-amino-1,1-diethylthiourea?
3-amino-1,1-diethylthiourea has a molecular weight of 147.25 g/mol, XLogP of 0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,1-diethylthiourea is sourced from PubChem (CID 5372930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).