3-butyl-1,1-diethylthiourea

C9H20N2S — CID 10352470

IUPAC3-butyl-1,1-diethylthiourea
SMILESCCCCNC(=S)N(CC)CC
InChIInChI=1S/C9H20N2S/c1-4-7-8-10-9(12)11(5-2)6-3/h4-8H2,1-3H3,(H,10,12)
InChIKeyMHESAWSKWIPJAX-UHFFFAOYSA-N
MW188.34 g/mol
LogP2.00
Rot. Bonds5

About 3-butyl-1,1-diethylthiourea

3-butyl-1,1-diethylthiourea (PubChem CID 10352470) has the molecular formula C9H20N2S and a molecular weight of 188.34 g/mol. Its IUPAC name is 3-butyl-1,1-diethylthiourea.

Molecular Properties

Compound Name3-butyl-1,1-diethylthiourea
PubChem CID10352470
Molecular FormulaC9H20N2S
Molecular Weight188.34 g/mol
Exact Mass188.13
IUPAC Name3-butyl-1,1-diethylthiourea
SMILESCCCCNC(=S)N(CC)CC
InChIInChI=1S/C9H20N2S/c1-4-7-8-10-9(12)11(5-2)6-3/h4-8H2,1-3H3,(H,10,12)
InChIKeyMHESAWSKWIPJAX-UHFFFAOYSA-N
XLogP2.00
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1,1-diethylthiourea?
The IUPAC name of 3-butyl-1,1-diethylthiourea (CID 10352470) is 3-butyl-1,1-diethylthiourea.
What is the SMILES notation for 3-butyl-1,1-diethylthiourea?
The canonical SMILES for 3-butyl-1,1-diethylthiourea is CCCCNC(=S)N(CC)CC.
What is the InChIKey of 3-butyl-1,1-diethylthiourea?
The InChIKey is MHESAWSKWIPJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2S/c1-4-7-8-10-9(12)11(5-2)6-3/h4-8H2,1-3H3,(H,10,12).
What are the key properties of 3-butyl-1,1-diethylthiourea?
3-butyl-1,1-diethylthiourea has a molecular weight of 188.34 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1,1-diethylthiourea is sourced from PubChem (CID 10352470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).