1-(3,5-dimethyl-1-adamantyl)-3-(2-methylprop-2-enyl)thiourea

C17H28N2S — CID 3251977

IUPAC1-(3,5-dimethyl-1-adamantyl)-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)NC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C17H28N2S/c1-12(2)8-18-14(20)19-17-7-13-5-15(3,10-17)9-16(4,6-13)11-17/h13H,1,5-11H2,2-4H3,(H2,18,19,20)
InChIKeyTXKQVYJNEXFXFK-UHFFFAOYSA-N
MW292.49 g/mol
LogP3.78
Rot. Bonds3

About 1-(3,5-dimethyl-1-adamantyl)-3-(2-methylprop-2-enyl)thiourea

1-(3,5-dimethyl-1-adamantyl)-3-(2-methylprop-2-enyl)thiourea (PubChem CID 3251977) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1-adamantyl)-3-(2-methylprop-2-enyl)thiourea.

Molecular Properties

Compound Name1-(3,5-dimethyl-1-adamantyl)-3-(2-methylprop-2-enyl)thiourea
PubChem CID3251977
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC Name1-(3,5-dimethyl-1-adamantyl)-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)NC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C17H28N2S/c1-12(2)8-18-14(20)19-17-7-13-5-15(3,10-17)9-16(4,6-13)11-17/h13H,1,5-11H2,2-4H3,(H2,18,19,20)
InChIKeyTXKQVYJNEXFXFK-UHFFFAOYSA-N
XLogP3.78
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.49
LogP ≤ 53.78
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-(3,5-dimethyl-1-adamantyl)-3-(2-methylprop-2-enyl)thiourea?
The IUPAC name of 1-(3,5-dimethyl-1-adamantyl)-3-(2-methylprop-2-enyl)thiourea (CID 3251977) is 1-(3,5-dimethyl-1-adamantyl)-3-(2-methylprop-2-enyl)thiourea.
What is the SMILES notation for 1-(3,5-dimethyl-1-adamantyl)-3-(2-methylprop-2-enyl)thiourea?
The canonical SMILES for 1-(3,5-dimethyl-1-adamantyl)-3-(2-methylprop-2-enyl)thiourea is C=C(C)CNC(=S)NC12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of 1-(3,5-dimethyl-1-adamantyl)-3-(2-methylprop-2-enyl)thiourea?
The InChIKey is TXKQVYJNEXFXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2S/c1-12(2)8-18-14(20)19-17-7-13-5-15(3,10-17)9-16(4,6-13)11-17/h13H,1,5-11H2,2-4H3,(H2,18,19,20).
What are the key properties of 1-(3,5-dimethyl-1-adamantyl)-3-(2-methylprop-2-enyl)thiourea?
1-(3,5-dimethyl-1-adamantyl)-3-(2-methylprop-2-enyl)thiourea has a molecular weight of 292.49 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1-adamantyl)-3-(2-methylprop-2-enyl)thiourea is sourced from PubChem (CID 3251977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).