1-(1-adamantyl)-3-[4-(difluoromethoxy)phenyl]thiourea

C18H22F2N2OS — CID 5235751

IUPAC1-(1-adamantyl)-3-[4-(difluoromethoxy)phenyl]thiourea
SMILESFC(F)Oc1ccc(NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H22F2N2OS/c19-16(20)23-15-3-1-14(2-4-15)21-17(24)22-18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13,16H,5-10H2,(H2,21,22,24)
InChIKeyRPTQNPTZALUCTC-UHFFFAOYSA-N
MW352.45 g/mol
LogP4.54
Rot. Bonds4

About 1-(1-adamantyl)-3-[4-(difluoromethoxy)phenyl]thiourea

1-(1-adamantyl)-3-[4-(difluoromethoxy)phenyl]thiourea (PubChem CID 5235751) has the molecular formula C18H22F2N2OS and a molecular weight of 352.45 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[4-(difluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[4-(difluoromethoxy)phenyl]thiourea
PubChem CID5235751
Molecular FormulaC18H22F2N2OS
Molecular Weight352.45 g/mol
Exact Mass352.14
IUPAC Name1-(1-adamantyl)-3-[4-(difluoromethoxy)phenyl]thiourea
SMILESFC(F)Oc1ccc(NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H22F2N2OS/c19-16(20)23-15-3-1-14(2-4-15)21-17(24)22-18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13,16H,5-10H2,(H2,21,22,24)
InChIKeyRPTQNPTZALUCTC-UHFFFAOYSA-N
XLogP4.54
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[4-(difluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-(1-adamantyl)-3-[4-(difluoromethoxy)phenyl]thiourea (CID 5235751) is 1-(1-adamantyl)-3-[4-(difluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-[4-(difluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-(1-adamantyl)-3-[4-(difluoromethoxy)phenyl]thiourea is FC(F)Oc1ccc(NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-(1-adamantyl)-3-[4-(difluoromethoxy)phenyl]thiourea?
The InChIKey is RPTQNPTZALUCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N2OS/c19-16(20)23-15-3-1-14(2-4-15)21-17(24)22-18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13,16H,5-10H2,(H2,21,22,24).
What are the key properties of 1-(1-adamantyl)-3-[4-(difluoromethoxy)phenyl]thiourea?
1-(1-adamantyl)-3-[4-(difluoromethoxy)phenyl]thiourea has a molecular weight of 352.45 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[4-(difluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 5235751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).