1-methyl-3-(3,5,5-trimethylcyclohex-2-en-1-yl)thiourea

C11H20N2S — CID 110192692

IUPAC1-methyl-3-(3,5,5-trimethylcyclohex-2-en-1-yl)thiourea
SMILESCNC(=S)NC1C=C(C)CC(C)(C)C1
InChIInChI=1S/C11H20N2S/c1-8-5-9(13-10(14)12-4)7-11(2,3)6-8/h5,9H,6-7H2,1-4H3,(H2,12,13,14)
InChIKeyBAGZZCIJWDMEJT-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.22
Rot. Bonds1

About 1-methyl-3-(3,5,5-trimethylcyclohex-2-en-1-yl)thiourea

1-methyl-3-(3,5,5-trimethylcyclohex-2-en-1-yl)thiourea (PubChem CID 110192692) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 1-methyl-3-(3,5,5-trimethylcyclohex-2-en-1-yl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(3,5,5-trimethylcyclohex-2-en-1-yl)thiourea
PubChem CID110192692
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name1-methyl-3-(3,5,5-trimethylcyclohex-2-en-1-yl)thiourea
SMILESCNC(=S)NC1C=C(C)CC(C)(C)C1
InChIInChI=1S/C11H20N2S/c1-8-5-9(13-10(14)12-4)7-11(2,3)6-8/h5,9H,6-7H2,1-4H3,(H2,12,13,14)
InChIKeyBAGZZCIJWDMEJT-UHFFFAOYSA-N
XLogP2.22
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.22
H-Bond Donors ≤ 52
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-methyl-3-(3,5,5-trimethylcyclohex-2-en-1-yl)thiourea?
The IUPAC name of 1-methyl-3-(3,5,5-trimethylcyclohex-2-en-1-yl)thiourea (CID 110192692) is 1-methyl-3-(3,5,5-trimethylcyclohex-2-en-1-yl)thiourea.
What is the SMILES notation for 1-methyl-3-(3,5,5-trimethylcyclohex-2-en-1-yl)thiourea?
The canonical SMILES for 1-methyl-3-(3,5,5-trimethylcyclohex-2-en-1-yl)thiourea is CNC(=S)NC1C=C(C)CC(C)(C)C1.
What is the InChIKey of 1-methyl-3-(3,5,5-trimethylcyclohex-2-en-1-yl)thiourea?
The InChIKey is BAGZZCIJWDMEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-8-5-9(13-10(14)12-4)7-11(2,3)6-8/h5,9H,6-7H2,1-4H3,(H2,12,13,14).
What are the key properties of 1-methyl-3-(3,5,5-trimethylcyclohex-2-en-1-yl)thiourea?
1-methyl-3-(3,5,5-trimethylcyclohex-2-en-1-yl)thiourea has a molecular weight of 212.36 g/mol, XLogP of 2.22, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3,5,5-trimethylcyclohex-2-en-1-yl)thiourea is sourced from PubChem (CID 110192692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).