1,1-diethyl-3-methylthiourea

C6H14N2S — CID 10953661

IUPAC1,1-diethyl-3-methylthiourea
SMILESCCN(CC)C(=S)NC
InChIInChI=1S/C6H14N2S/c1-4-8(5-2)6(9)7-3/h4-5H2,1-3H3,(H,7,9)
InChIKeyJTGRVEPHPHGJJL-UHFFFAOYSA-N
MW146.26 g/mol
LogP0.83
Rot. Bonds2

About 1,1-diethyl-3-methylthiourea

1,1-diethyl-3-methylthiourea (PubChem CID 10953661) has the molecular formula C6H14N2S and a molecular weight of 146.26 g/mol. Its IUPAC name is 1,1-diethyl-3-methylthiourea.

Molecular Properties

Compound Name1,1-diethyl-3-methylthiourea
PubChem CID10953661
Molecular FormulaC6H14N2S
Molecular Weight146.26 g/mol
Exact Mass146.09
IUPAC Name1,1-diethyl-3-methylthiourea
SMILESCCN(CC)C(=S)NC
InChIInChI=1S/C6H14N2S/c1-4-8(5-2)6(9)7-3/h4-5H2,1-3H3,(H,7,9)
InChIKeyJTGRVEPHPHGJJL-UHFFFAOYSA-N
XLogP0.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.26
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-methylthiourea?
The IUPAC name of 1,1-diethyl-3-methylthiourea (CID 10953661) is 1,1-diethyl-3-methylthiourea.
What is the SMILES notation for 1,1-diethyl-3-methylthiourea?
The canonical SMILES for 1,1-diethyl-3-methylthiourea is CCN(CC)C(=S)NC.
What is the InChIKey of 1,1-diethyl-3-methylthiourea?
The InChIKey is JTGRVEPHPHGJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2S/c1-4-8(5-2)6(9)7-3/h4-5H2,1-3H3,(H,7,9).
What are the key properties of 1,1-diethyl-3-methylthiourea?
1,1-diethyl-3-methylthiourea has a molecular weight of 146.26 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-methylthiourea is sourced from PubChem (CID 10953661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).