1-(1-adamantyl)-3-(2-methylprop-2-enyl)thiourea

C15H24N2S — CID 3404427

IUPAC1-(1-adamantyl)-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24N2S/c1-10(2)9-16-14(18)17-15-6-11-3-12(7-15)5-13(4-11)8-15/h11-13H,1,3-9H2,2H3,(H2,16,17,18)
InChIKeyQTLIZOKJLKPFOF-UHFFFAOYSA-N
MW264.44 g/mol
LogP3.00
Rot. Bonds3

About 1-(1-adamantyl)-3-(2-methylprop-2-enyl)thiourea

1-(1-adamantyl)-3-(2-methylprop-2-enyl)thiourea (PubChem CID 3404427) has the molecular formula C15H24N2S and a molecular weight of 264.44 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(2-methylprop-2-enyl)thiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(2-methylprop-2-enyl)thiourea
PubChem CID3404427
Molecular FormulaC15H24N2S
Molecular Weight264.44 g/mol
Exact Mass264.17
IUPAC Name1-(1-adamantyl)-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24N2S/c1-10(2)9-16-14(18)17-15-6-11-3-12(7-15)5-13(4-11)8-15/h11-13H,1,3-9H2,2H3,(H2,16,17,18)
InChIKeyQTLIZOKJLKPFOF-UHFFFAOYSA-N
XLogP3.00
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.44
LogP ≤ 53.00
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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Related Compounds

N-Methyl-N'-tricyclo[3.3.1.13,7]dec-1-ylthiourea
CID 2827995
1-(1-Adamantyl)-3-ethylthiourea
CID 3116426
1-(Adamantan-1-YL)-3-(prop-2-EN-1-YL)thiourea
CID 2827999
1-(1-Adamantyl)-3-butylthiourea
CID 2828011
N-1-adamantyl-N'-(sec-butyl)thiourea
CID 2827994
N-(1-Adamantylmethyl)-N'-allylthiourea
CID 8744200
(Adamantanylamino)(cyclopropylamino)methane-1-thione
CID 4648547
1-(1-Adamantyl)-3-propylthiourea
CID 7942014
1-(1-Adamantyl)-3-[5-[(1-ethyl-3-methylidenecyclohexyl)carbamothioylamino]pentyl]thiourea
CID 137436413
1-(1-Adamantyl)-3-(3-aminopropyl)thiourea
CID 154406258
N-1-adamantyl-N'-octylthiourea
CID 2827996
N'-1-adamantyl-N,N-dipropylthiourea
CID 2828010

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(2-methylprop-2-enyl)thiourea?
The IUPAC name of 1-(1-adamantyl)-3-(2-methylprop-2-enyl)thiourea (CID 3404427) is 1-(1-adamantyl)-3-(2-methylprop-2-enyl)thiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-(2-methylprop-2-enyl)thiourea?
The canonical SMILES for 1-(1-adamantyl)-3-(2-methylprop-2-enyl)thiourea is C=C(C)CNC(=S)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-(2-methylprop-2-enyl)thiourea?
The InChIKey is QTLIZOKJLKPFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S/c1-10(2)9-16-14(18)17-15-6-11-3-12(7-15)5-13(4-11)8-15/h11-13H,1,3-9H2,2H3,(H2,16,17,18).
What are the key properties of 1-(1-adamantyl)-3-(2-methylprop-2-enyl)thiourea?
1-(1-adamantyl)-3-(2-methylprop-2-enyl)thiourea has a molecular weight of 264.44 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(2-methylprop-2-enyl)thiourea is sourced from PubChem (CID 3404427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).