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

C8H16N2S — CID 131222726

IUPAC1-ethyl-1-methyl-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)N(C)CC
InChIInChI=1S/C8H16N2S/c1-5-10(4)8(11)9-6-7(2)3/h2,5-6H2,1,3-4H3,(H,9,11)
InChIKeyADQYCMHVRBHOCA-UHFFFAOYSA-N
MW172.30 g/mol
LogP1.39
Rot. Bonds3

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

1-ethyl-1-methyl-3-(2-methylprop-2-enyl)thiourea (PubChem CID 131222726) has the molecular formula C8H16N2S and a molecular weight of 172.30 g/mol. Its IUPAC name is 1-ethyl-1-methyl-3-(2-methylprop-2-enyl)thiourea.

Molecular Properties

Compound Name1-ethyl-1-methyl-3-(2-methylprop-2-enyl)thiourea
PubChem CID131222726
Molecular FormulaC8H16N2S
Molecular Weight172.30 g/mol
Exact Mass172.10
IUPAC Name1-ethyl-1-methyl-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)N(C)CC
InChIInChI=1S/C8H16N2S/c1-5-10(4)8(11)9-6-7(2)3/h2,5-6H2,1,3-4H3,(H,9,11)
InChIKeyADQYCMHVRBHOCA-UHFFFAOYSA-N
XLogP1.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 51.39
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?
The IUPAC name of 1-ethyl-1-methyl-3-(2-methylprop-2-enyl)thiourea (CID 131222726) is 1-ethyl-1-methyl-3-(2-methylprop-2-enyl)thiourea.
What is the SMILES notation for 1-ethyl-1-methyl-3-(2-methylprop-2-enyl)thiourea?
The canonical SMILES for 1-ethyl-1-methyl-3-(2-methylprop-2-enyl)thiourea is C=C(C)CNC(=S)N(C)CC.
What is the InChIKey of 1-ethyl-1-methyl-3-(2-methylprop-2-enyl)thiourea?
The InChIKey is ADQYCMHVRBHOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2S/c1-5-10(4)8(11)9-6-7(2)3/h2,5-6H2,1,3-4H3,(H,9,11).
What are the key properties of 1-ethyl-1-methyl-3-(2-methylprop-2-enyl)thiourea?
1-ethyl-1-methyl-3-(2-methylprop-2-enyl)thiourea has a molecular weight of 172.30 g/mol, XLogP of 1.39, 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 is sourced from PubChem (CID 131222726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).