1-[1-(1-adamantyl)pyrazol-3-yl]-3-(3-chloro-4-fluorophenyl)thiourea

C20H22ClFN4S — CID 2955596

IUPAC1-[1-(1-adamantyl)pyrazol-3-yl]-3-(3-chloro-4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)cc1Cl
InChIInChI=1S/C20H22ClFN4S/c21-16-8-15(1-2-17(16)22)23-19(27)24-18-3-4-26(25-18)20-9-12-5-13(10-20)7-14(6-12)11-20/h1-4,8,12-14H,5-7,9-11H2,(H2,23,24,25,27)
InChIKeyIMLBTFSYHNWRDI-UHFFFAOYSA-N
MW404.94 g/mol
LogP5.41
Rot. Bonds3

About 1-[1-(1-adamantyl)pyrazol-3-yl]-3-(3-chloro-4-fluorophenyl)thiourea

1-[1-(1-adamantyl)pyrazol-3-yl]-3-(3-chloro-4-fluorophenyl)thiourea (PubChem CID 2955596) has the molecular formula C20H22ClFN4S and a molecular weight of 404.94 g/mol. Its IUPAC name is 1-[1-(1-adamantyl)pyrazol-3-yl]-3-(3-chloro-4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[1-(1-adamantyl)pyrazol-3-yl]-3-(3-chloro-4-fluorophenyl)thiourea
PubChem CID2955596
Molecular FormulaC20H22ClFN4S
Molecular Weight404.94 g/mol
Exact Mass404.12
IUPAC Name1-[1-(1-adamantyl)pyrazol-3-yl]-3-(3-chloro-4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)cc1Cl
InChIInChI=1S/C20H22ClFN4S/c21-16-8-15(1-2-17(16)22)23-19(27)24-18-3-4-26(25-18)20-9-12-5-13(10-20)7-14(6-12)11-20/h1-4,8,12-14H,5-7,9-11H2,(H2,23,24,25,27)
InChIKeyIMLBTFSYHNWRDI-UHFFFAOYSA-N
XLogP5.41
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.94
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-acetylphenyl)-3-[1-(1-adamantyl)pyrazol-3-yl]thiourea
CID 17263151
N-[1-(1-adamantyl)pyrazol-3-yl]-2-chloroacetamide
CID 4768042
(5R,7R)-3-(3-bromo-1,2,4-triazol-1-yl)-N-(3-chloro-4-fluorophenyl)adamantane-1-carboxamide
CID 98171037
N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787676
1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea
CID 2105676
1-(3-chloro-4-fluorophenyl)-3-[4-(tetrazol-1-yl)phenyl]thiourea
CID 21008637
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 92511695
1-[4-(1-adamantyl)phenyl]-3-(4-chlorophenyl)thiourea
CID 100642371
1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea
CID 8669396
N-[(3,4-dichlorophenyl)carbamothioyl]adamantane-1-carboxamide
CID 54787579
1-(3-chloro-4-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea
CID 19573275
(Z)-N-[1-(1-adamantyl)pyrazol-3-yl]-2,3-diphenylprop-2-enamide
CID 6015299

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-adamantyl)pyrazol-3-yl]-3-(3-chloro-4-fluorophenyl)thiourea?
The IUPAC name of 1-[1-(1-adamantyl)pyrazol-3-yl]-3-(3-chloro-4-fluorophenyl)thiourea (CID 2955596) is 1-[1-(1-adamantyl)pyrazol-3-yl]-3-(3-chloro-4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[1-(1-adamantyl)pyrazol-3-yl]-3-(3-chloro-4-fluorophenyl)thiourea?
The canonical SMILES for 1-[1-(1-adamantyl)pyrazol-3-yl]-3-(3-chloro-4-fluorophenyl)thiourea is Fc1ccc(NC(=S)Nc2ccn(C34CC5CC(CC(C5)C3)C4)n2)cc1Cl.
What is the InChIKey of 1-[1-(1-adamantyl)pyrazol-3-yl]-3-(3-chloro-4-fluorophenyl)thiourea?
The InChIKey is IMLBTFSYHNWRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4S/c21-16-8-15(1-2-17(16)22)23-19(27)24-18-3-4-26(25-18)20-9-12-5-13(10-20)7-14(6-12)11-20/h1-4,8,12-14H,5-7,9-11H2,(H2,23,24,25,27).
What are the key properties of 1-[1-(1-adamantyl)pyrazol-3-yl]-3-(3-chloro-4-fluorophenyl)thiourea?
1-[1-(1-adamantyl)pyrazol-3-yl]-3-(3-chloro-4-fluorophenyl)thiourea has a molecular weight of 404.94 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-adamantyl)pyrazol-3-yl]-3-(3-chloro-4-fluorophenyl)thiourea is sourced from PubChem (CID 2955596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).