1-(1-adamantyl)propylthiourea

C14H24N2S — CID 87366149

IUPAC1-(1-adamantyl)propylthiourea
SMILESCCC(NC(N)=S)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H24N2S/c1-2-12(16-13(15)17)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-12H,2-8H2,1H3,(H3,15,16,17)
InChIKeyDXHSNMRDXPRHFU-UHFFFAOYSA-N
MW252.43 g/mol
LogP2.81
Rot. Bonds3

About 1-(1-adamantyl)propylthiourea

1-(1-adamantyl)propylthiourea (PubChem CID 87366149) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is 1-(1-adamantyl)propylthiourea.

Molecular Properties

Compound Name1-(1-adamantyl)propylthiourea
PubChem CID87366149
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC Name1-(1-adamantyl)propylthiourea
SMILESCCC(NC(N)=S)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H24N2S/c1-2-12(16-13(15)17)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-12H,2-8H2,1H3,(H3,15,16,17)
InChIKeyDXHSNMRDXPRHFU-UHFFFAOYSA-N
XLogP2.81
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 52.81
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
(5R)-1-[2-(1-adamantyl)ethyl]-5-butylimidazolidine-2-thione
CID 16197201
(5S)-1-[2-(1-adamantyl)ethyl]-5-sec-butyl-imidazolidine-2-thione
CID 16682581
1-(1-Adamantyl)-3-[1-(1-adamantyl)ethyl]thiourea
CID 127068002
1-(1-Adamantyl)-3-(1-adamantylmethyl)thiourea
CID 145960483
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-[1-(1-Adamantyl)ethyl]-3-[8-[1-(1-adamantyl)ethylcarbamothioylamino]octyl]thiourea
CID 145961567
1-Adamantylmethylthiourea
CID 3003873

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)propylthiourea?
The IUPAC name of 1-(1-adamantyl)propylthiourea (CID 87366149) is 1-(1-adamantyl)propylthiourea.
What is the SMILES notation for 1-(1-adamantyl)propylthiourea?
The canonical SMILES for 1-(1-adamantyl)propylthiourea is CCC(NC(N)=S)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)propylthiourea?
The InChIKey is DXHSNMRDXPRHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-2-12(16-13(15)17)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-12H,2-8H2,1H3,(H3,15,16,17).
What are the key properties of 1-(1-adamantyl)propylthiourea?
1-(1-adamantyl)propylthiourea has a molecular weight of 252.43 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)propylthiourea is sourced from PubChem (CID 87366149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).