1,1-diethyl-3-(2-methylprop-2-enyl)thiourea

C9H18N2S — CID 43384710

IUPAC1,1-diethyl-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)N(CC)CC
InChIInChI=1S/C9H18N2S/c1-5-11(6-2)9(12)10-7-8(3)4/h3,5-7H2,1-2,4H3,(H,10,12)
InChIKeyXTIPIDYACUROOX-UHFFFAOYSA-N
MW186.32 g/mol
LogP1.78
Rot. Bonds4

About 1,1-diethyl-3-(2-methylprop-2-enyl)thiourea

1,1-diethyl-3-(2-methylprop-2-enyl)thiourea (PubChem CID 43384710) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 1,1-diethyl-3-(2-methylprop-2-enyl)thiourea.

Molecular Properties

Compound Name1,1-diethyl-3-(2-methylprop-2-enyl)thiourea
PubChem CID43384710
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name1,1-diethyl-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)N(CC)CC
InChIInChI=1S/C9H18N2S/c1-5-11(6-2)9(12)10-7-8(3)4/h3,5-7H2,1-2,4H3,(H,10,12)
InChIKeyXTIPIDYACUROOX-UHFFFAOYSA-N
XLogP1.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1-diethyl-3-(2-methylprop-2-enyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-(2-methylprop-2-enyl)thiourea?
The IUPAC name of 1,1-diethyl-3-(2-methylprop-2-enyl)thiourea (CID 43384710) is 1,1-diethyl-3-(2-methylprop-2-enyl)thiourea.
What is the SMILES notation for 1,1-diethyl-3-(2-methylprop-2-enyl)thiourea?
The canonical SMILES for 1,1-diethyl-3-(2-methylprop-2-enyl)thiourea is C=C(C)CNC(=S)N(CC)CC.
What is the InChIKey of 1,1-diethyl-3-(2-methylprop-2-enyl)thiourea?
The InChIKey is XTIPIDYACUROOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-5-11(6-2)9(12)10-7-8(3)4/h3,5-7H2,1-2,4H3,(H,10,12).
What are the key properties of 1,1-diethyl-3-(2-methylprop-2-enyl)thiourea?
1,1-diethyl-3-(2-methylprop-2-enyl)thiourea has a molecular weight of 186.32 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-(2-methylprop-2-enyl)thiourea is sourced from PubChem (CID 43384710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).