[2-(1-adamantyl)ethenylamino]thiourea

C13H21N3S — CID 4252775

IUPAC[2-(1-adamantyl)ethenylamino]thiourea
SMILESNC(=S)NNC=CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21N3S/c14-12(17)16-15-2-1-13-6-9-3-10(7-13)5-11(4-9)8-13/h1-2,9-11,15H,3-8H2,(H3,14,16,17)
InChIKeyWJWPOBTUOGFQPM-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.05
Rot. Bonds3

About [2-(1-adamantyl)ethenylamino]thiourea

[2-(1-adamantyl)ethenylamino]thiourea (PubChem CID 4252775) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is [2-(1-adamantyl)ethenylamino]thiourea.

Molecular Properties

Compound Name[2-(1-adamantyl)ethenylamino]thiourea
PubChem CID4252775
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name[2-(1-adamantyl)ethenylamino]thiourea
SMILESNC(=S)NNC=CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H21N3S/c14-12(17)16-15-2-1-13-6-9-3-10(7-13)5-11(4-9)8-13/h1-2,9-11,15H,3-8H2,(H3,14,16,17)
InChIKeyWJWPOBTUOGFQPM-UHFFFAOYSA-N
XLogP2.05
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)ethenylamino]thiourea?
The IUPAC name of [2-(1-adamantyl)ethenylamino]thiourea (CID 4252775) is [2-(1-adamantyl)ethenylamino]thiourea.
What is the SMILES notation for [2-(1-adamantyl)ethenylamino]thiourea?
The canonical SMILES for [2-(1-adamantyl)ethenylamino]thiourea is NC(=S)NNC=CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantyl)ethenylamino]thiourea?
The InChIKey is WJWPOBTUOGFQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c14-12(17)16-15-2-1-13-6-9-3-10(7-13)5-11(4-9)8-13/h1-2,9-11,15H,3-8H2,(H3,14,16,17).
What are the key properties of [2-(1-adamantyl)ethenylamino]thiourea?
[2-(1-adamantyl)ethenylamino]thiourea has a molecular weight of 251.40 g/mol, XLogP of 2.05, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)ethenylamino]thiourea is sourced from PubChem (CID 4252775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).