1-(2-adamantyl)-3-methylthiourea

C12H20N2S — CID 4244835

IUPAC1-(2-adamantyl)-3-methylthiourea
SMILESCNC(=S)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H20N2S/c1-13-12(15)14-11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11H,2-6H2,1H3,(H2,13,14,15)
InChIKeyWBNJRAIHUXPFNO-UHFFFAOYSA-N
MW224.37 g/mol
LogP1.90
Rot. Bonds1

About 1-(2-adamantyl)-3-methylthiourea

1-(2-adamantyl)-3-methylthiourea (PubChem CID 4244835) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 1-(2-adamantyl)-3-methylthiourea.

Molecular Properties

Compound Name1-(2-adamantyl)-3-methylthiourea
PubChem CID4244835
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name1-(2-adamantyl)-3-methylthiourea
SMILESCNC(=S)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H20N2S/c1-13-12(15)14-11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11H,2-6H2,1H3,(H2,13,14,15)
InChIKeyWBNJRAIHUXPFNO-UHFFFAOYSA-N
XLogP1.90
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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
N,N'-di-2-Adamantylthiourea
CID 21454912
Brassinin derivative, 6
CID 11543253
1-(1-Adamantyl)-3-[1-(1-adamantyl)ethyl]thiourea
CID 127068002
1-(1-Adamantyl)-3-(2-adamantyl)thiourea
CID 145961929
1-(2-Adamantyl)-3-(1-adamantylmethyl)thiourea
CID 145962103
1-(2-Adamantyl)-3-(3,5-dimethyl-1-adamantyl)thiourea
CID 145962302
1-(2-Adamantyl)-3-[2-(1-adamantyl)ethyl]thiourea
CID 145962612
1-(2-Adamantyl)-3-[1-(1-adamantyl)ethyl]thiourea
CID 145963089
1-[1-(1-Adamantyl)ethyl]-3-[4-[1-(1-adamantyl)ethylcarbamothioylamino]butyl]thiourea
CID 145960673
1-(2-Adamantyl)-3-[8-(2-adamantylcarbamothioylamino)octyl]thiourea
CID 145960834
1-Adamantylmethylthiourea
CID 3003873

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-3-methylthiourea?
The IUPAC name of 1-(2-adamantyl)-3-methylthiourea (CID 4244835) is 1-(2-adamantyl)-3-methylthiourea.
What is the SMILES notation for 1-(2-adamantyl)-3-methylthiourea?
The canonical SMILES for 1-(2-adamantyl)-3-methylthiourea is CNC(=S)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(2-adamantyl)-3-methylthiourea?
The InChIKey is WBNJRAIHUXPFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-13-12(15)14-11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11H,2-6H2,1H3,(H2,13,14,15).
What are the key properties of 1-(2-adamantyl)-3-methylthiourea?
1-(2-adamantyl)-3-methylthiourea has a molecular weight of 224.37 g/mol, XLogP of 1.90, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-3-methylthiourea is sourced from PubChem (CID 4244835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).