1-(1-adamantyl)-3-cyclopropylthiourea

C14H22N2S — CID 4648547

IUPAC1-(1-adamantyl)-3-cyclopropylthiourea
SMILESS=C(NC1CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H22N2S/c17-13(15-12-1-2-12)16-14-6-9-3-10(7-14)5-11(4-9)8-14/h9-12H,1-8H2,(H2,15,16,17)
InChIKeyIYVXRBJEBDWZOE-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.58
Rot. Bonds2

About 1-(1-adamantyl)-3-cyclopropylthiourea

1-(1-adamantyl)-3-cyclopropylthiourea (PubChem CID 4648547) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-cyclopropylthiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-cyclopropylthiourea
PubChem CID4648547
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name1-(1-adamantyl)-3-cyclopropylthiourea
SMILESS=C(NC1CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H22N2S/c17-13(15-12-1-2-12)16-14-6-9-3-10(7-14)5-11(4-9)8-14/h9-12H,1-8H2,(H2,15,16,17)
InChIKeyIYVXRBJEBDWZOE-UHFFFAOYSA-N
XLogP2.58
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-cyclopropylthiourea?
The IUPAC name of 1-(1-adamantyl)-3-cyclopropylthiourea (CID 4648547) is 1-(1-adamantyl)-3-cyclopropylthiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-cyclopropylthiourea?
The canonical SMILES for 1-(1-adamantyl)-3-cyclopropylthiourea is S=C(NC1CC1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-cyclopropylthiourea?
The InChIKey is IYVXRBJEBDWZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c17-13(15-12-1-2-12)16-14-6-9-3-10(7-14)5-11(4-9)8-14/h9-12H,1-8H2,(H2,15,16,17).
What are the key properties of 1-(1-adamantyl)-3-cyclopropylthiourea?
1-(1-adamantyl)-3-cyclopropylthiourea has a molecular weight of 250.41 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-cyclopropylthiourea is sourced from PubChem (CID 4648547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).