1-(1-adamantylmethyl)-3-(2-fluorophenyl)thiourea

C18H23FN2S — CID 8744261

IUPAC1-(1-adamantylmethyl)-3-(2-fluorophenyl)thiourea
SMILESFc1ccccc1NC(=S)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23FN2S/c19-15-3-1-2-4-16(15)21-17(22)20-11-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2,(H2,20,21,22)
InChIKeyKKAJBGNQIABQLQ-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.33
Rot. Bonds3

About 1-(1-adamantylmethyl)-3-(2-fluorophenyl)thiourea

1-(1-adamantylmethyl)-3-(2-fluorophenyl)thiourea (PubChem CID 8744261) has the molecular formula C18H23FN2S and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-3-(2-fluorophenyl)thiourea
PubChem CID8744261
Molecular FormulaC18H23FN2S
Molecular Weight318.46 g/mol
Exact Mass318.16
IUPAC Name1-(1-adamantylmethyl)-3-(2-fluorophenyl)thiourea
SMILESFc1ccccc1NC(=S)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23FN2S/c19-15-3-1-2-4-16(15)21-17(22)20-11-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2,(H2,20,21,22)
InChIKeyKKAJBGNQIABQLQ-UHFFFAOYSA-N
XLogP4.33
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.33
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-adamantylmethyl)-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-(1-adamantylmethyl)-3-(2-fluorophenyl)thiourea (CID 8744261) is 1-(1-adamantylmethyl)-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-(1-adamantylmethyl)-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-(1-adamantylmethyl)-3-(2-fluorophenyl)thiourea is Fc1ccccc1NC(=S)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantylmethyl)-3-(2-fluorophenyl)thiourea?
The InChIKey is KKAJBGNQIABQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2S/c19-15-3-1-2-4-16(15)21-17(22)20-11-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2,(H2,20,21,22).
What are the key properties of 1-(1-adamantylmethyl)-3-(2-fluorophenyl)thiourea?
1-(1-adamantylmethyl)-3-(2-fluorophenyl)thiourea has a molecular weight of 318.46 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 8744261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).