1-ethyl-1-methyl-3-(2-methylprop-2-enyl)thiourea;hydrochloride

C8H17ClN2S — CID 131222725

IUPAC1-ethyl-1-methyl-3-(2-methylprop-2-enyl)thiourea;hydrochloride
SMILESC=C(C)CNC(=S)N(C)CC.Cl
InChIInChI=1S/C8H16N2S.ClH/c1-5-10(4)8(11)9-6-7(2)3;/h2,5-6H2,1,3-4H3,(H,9,11);1H
InChIKeyLYARUUXPACTKRE-UHFFFAOYSA-N
MW208.76 g/mol
LogP1.81
Rot. Bonds3

About 1-ethyl-1-methyl-3-(2-methylprop-2-enyl)thiourea;hydrochloride

1-ethyl-1-methyl-3-(2-methylprop-2-enyl)thiourea;hydrochloride (PubChem CID 131222725) has the molecular formula C8H17ClN2S and a molecular weight of 208.76 g/mol. Its IUPAC name is 1-ethyl-1-methyl-3-(2-methylprop-2-enyl)thiourea;hydrochloride.

Molecular Properties

Compound Name1-ethyl-1-methyl-3-(2-methylprop-2-enyl)thiourea;hydrochloride
PubChem CID131222725
Molecular FormulaC8H17ClN2S
Molecular Weight208.76 g/mol
Exact Mass208.08
IUPAC Name1-ethyl-1-methyl-3-(2-methylprop-2-enyl)thiourea;hydrochloride
SMILESC=C(C)CNC(=S)N(C)CC.Cl
InChIInChI=1S/C8H16N2S.ClH/c1-5-10(4)8(11)9-6-7(2)3;/h2,5-6H2,1,3-4H3,(H,9,11);1H
InChIKeyLYARUUXPACTKRE-UHFFFAOYSA-N
XLogP1.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.76
LogP ≤ 51.81
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-methyl-3-(2-methylprop-2-enyl)thiourea;hydrochloride?
The IUPAC name of 1-ethyl-1-methyl-3-(2-methylprop-2-enyl)thiourea;hydrochloride (CID 131222725) is 1-ethyl-1-methyl-3-(2-methylprop-2-enyl)thiourea;hydrochloride.
What is the SMILES notation for 1-ethyl-1-methyl-3-(2-methylprop-2-enyl)thiourea;hydrochloride?
The canonical SMILES for 1-ethyl-1-methyl-3-(2-methylprop-2-enyl)thiourea;hydrochloride is C=C(C)CNC(=S)N(C)CC.Cl.
What is the InChIKey of 1-ethyl-1-methyl-3-(2-methylprop-2-enyl)thiourea;hydrochloride?
The InChIKey is LYARUUXPACTKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S.ClH/c1-5-10(4)8(11)9-6-7(2)3;/h2,5-6H2,1,3-4H3,(H,9,11);1H.
What are the key properties of 1-ethyl-1-methyl-3-(2-methylprop-2-enyl)thiourea;hydrochloride?
1-ethyl-1-methyl-3-(2-methylprop-2-enyl)thiourea;hydrochloride has a molecular weight of 208.76 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-methyl-3-(2-methylprop-2-enyl)thiourea;hydrochloride is sourced from PubChem (CID 131222725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).