1-[1-(1-adamantyl)ethyl]-3-(3-fluorophenyl)thiourea

C19H25FN2S — CID 19651576

IUPAC1-[1-(1-adamantyl)ethyl]-3-(3-fluorophenyl)thiourea
SMILESCC(NC(=S)Nc1cccc(F)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H25FN2S/c1-12(21-18(23)22-17-4-2-3-16(20)8-17)19-9-13-5-14(10-19)7-15(6-13)11-19/h2-4,8,12-15H,5-7,9-11H2,1H3,(H2,21,22,23)
InChIKeyMQRQVFZMBCZFQT-UHFFFAOYSA-N
MW332.49 g/mol
LogP4.72
Rot. Bonds3

About 1-[1-(1-adamantyl)ethyl]-3-(3-fluorophenyl)thiourea

1-[1-(1-adamantyl)ethyl]-3-(3-fluorophenyl)thiourea (PubChem CID 19651576) has the molecular formula C19H25FN2S and a molecular weight of 332.49 g/mol. Its IUPAC name is 1-[1-(1-adamantyl)ethyl]-3-(3-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[1-(1-adamantyl)ethyl]-3-(3-fluorophenyl)thiourea
PubChem CID19651576
Molecular FormulaC19H25FN2S
Molecular Weight332.49 g/mol
Exact Mass332.17
IUPAC Name1-[1-(1-adamantyl)ethyl]-3-(3-fluorophenyl)thiourea
SMILESCC(NC(=S)Nc1cccc(F)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H25FN2S/c1-12(21-18(23)22-17-4-2-3-16(20)8-17)19-9-13-5-14(10-19)7-15(6-13)11-19/h2-4,8,12-15H,5-7,9-11H2,1H3,(H2,21,22,23)
InChIKeyMQRQVFZMBCZFQT-UHFFFAOYSA-N
XLogP4.72
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 54.72
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-(1-adamantyl)ethyl]-3-(3-fluorophenyl)thiourea?
The IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-(3-fluorophenyl)thiourea (CID 19651576) is 1-[1-(1-adamantyl)ethyl]-3-(3-fluorophenyl)thiourea.
What is the SMILES notation for 1-[1-(1-adamantyl)ethyl]-3-(3-fluorophenyl)thiourea?
The canonical SMILES for 1-[1-(1-adamantyl)ethyl]-3-(3-fluorophenyl)thiourea is CC(NC(=S)Nc1cccc(F)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[1-(1-adamantyl)ethyl]-3-(3-fluorophenyl)thiourea?
The InChIKey is MQRQVFZMBCZFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2S/c1-12(21-18(23)22-17-4-2-3-16(20)8-17)19-9-13-5-14(10-19)7-15(6-13)11-19/h2-4,8,12-15H,5-7,9-11H2,1H3,(H2,21,22,23).
What are the key properties of 1-[1-(1-adamantyl)ethyl]-3-(3-fluorophenyl)thiourea?
1-[1-(1-adamantyl)ethyl]-3-(3-fluorophenyl)thiourea has a molecular weight of 332.49 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-adamantyl)ethyl]-3-(3-fluorophenyl)thiourea is sourced from PubChem (CID 19651576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).