(4R,5S)-5-(adamantane-1-carbonyl)-4-(3-fluorophenyl)-2-iminothiolane-3-carbonitrile

C22H23FN2OS — CID 7358724

IUPAC(4R,5S)-5-(adamantane-1-carbonyl)-4-(3-fluorophenyl)-2-iminothiolane-3-carbonitrile
SMILES[H]/N=C1\S[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@@H](c2cccc(F)c2)C1C#N
InChIInChI=1S/C22H23FN2OS/c23-16-3-1-2-15(7-16)18-17(11-24)21(25)27-19(18)20(26)22-8-12-4-13(9-22)6-14(5-12)10-22/h1-3,7,12-14,17-19,25H,4-6,8-10H2/b25-21-/t12?,13?,14?,17?,18-,19-,22?/m0/s1
InChIKeyDKTXIZULMHRNLA-DOVPEKGWSA-N
MW382.50 g/mol
LogP4.93
Rot. Bonds3

About (4R,5S)-5-(adamantane-1-carbonyl)-4-(3-fluorophenyl)-2-iminothiolane-3-carbonitrile

(4R,5S)-5-(adamantane-1-carbonyl)-4-(3-fluorophenyl)-2-iminothiolane-3-carbonitrile (PubChem CID 7358724) has the molecular formula C22H23FN2OS and a molecular weight of 382.50 g/mol. Its IUPAC name is (4R,5S)-5-(adamantane-1-carbonyl)-4-(3-fluorophenyl)-2-iminothiolane-3-carbonitrile.

Molecular Properties

Compound Name(4R,5S)-5-(adamantane-1-carbonyl)-4-(3-fluorophenyl)-2-iminothiolane-3-carbonitrile
PubChem CID7358724
Molecular FormulaC22H23FN2OS
Molecular Weight382.50 g/mol
Exact Mass382.15
IUPAC Name(4R,5S)-5-(adamantane-1-carbonyl)-4-(3-fluorophenyl)-2-iminothiolane-3-carbonitrile
SMILES[H]/N=C1\S[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@@H](c2cccc(F)c2)C1C#N
InChIInChI=1S/C22H23FN2OS/c23-16-3-1-2-15(7-16)18-17(11-24)21(25)27-19(18)20(26)22-8-12-4-13(9-22)6-14(5-12)10-22/h1-3,7,12-14,17-19,25H,4-6,8-10H2/b25-21-/t12?,13?,14?,17?,18-,19-,22?/m0/s1
InChIKeyDKTXIZULMHRNLA-DOVPEKGWSA-N
XLogP4.93
TPSA64.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[2-(1-adamantyl)-2-oxoethyl] (Z)-3-(3-fluorophenyl)prop-2-enoate
CID 92964577
ethyl (7R,8R,8aS)-5,5,7-tricyano-8-(3-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 7307338
tert-butyl (7R,8R,8aS)-5,5,7-tricyano-8-(3-fluorophenyl)-6-imino-3,7,8,8a-tetrahydro-1H-isoquinoline-2-carboxylate
CID 6965408
1-adamantyl-(2-chloro-5-fluorophenyl)methanone
CID 105394220
[4-(adamantane-1-carbonyl)piperazin-1-yl]-[1-(3-fluorophenyl)cyclobutyl]methanone
CID 55538682
3-(3-fluorophenyl)cyclobutane-1-carboxylic acid
CID 47002918
[2-[1-adamantyl(2-cyanoethyl)amino]-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8642678
(E)-N-(1-adamantyl)-3-(3-fluorophenyl)prop-2-enamide
CID 7732530
1-amino-2-(3-fluorophenyl)cyclopropane-1-carboxylic acid
CID 53276276
1-chloro-2-(3-fluorophenyl)cyclopropane-1-carboxylic acid
CID 152624369
N-(2-amino-4-fluorophenyl)adamantane-1-carboxamide
CID 16773628
3-[[3-(3-fluorophenyl)cyclobutyl]amino]propanenitrile
CID 43634823

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(adamantane-1-carbonyl)-4-(3-fluorophenyl)-2-iminothiolane-3-carbonitrile?
The IUPAC name of (4R,5S)-5-(adamantane-1-carbonyl)-4-(3-fluorophenyl)-2-iminothiolane-3-carbonitrile (CID 7358724) is (4R,5S)-5-(adamantane-1-carbonyl)-4-(3-fluorophenyl)-2-iminothiolane-3-carbonitrile.
What is the SMILES notation for (4R,5S)-5-(adamantane-1-carbonyl)-4-(3-fluorophenyl)-2-iminothiolane-3-carbonitrile?
The canonical SMILES for (4R,5S)-5-(adamantane-1-carbonyl)-4-(3-fluorophenyl)-2-iminothiolane-3-carbonitrile is [H]/N=C1\S[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@@H](c2cccc(F)c2)C1C#N.
What is the InChIKey of (4R,5S)-5-(adamantane-1-carbonyl)-4-(3-fluorophenyl)-2-iminothiolane-3-carbonitrile?
The InChIKey is DKTXIZULMHRNLA-DOVPEKGWSA-N. The full InChI is InChI=1S/C22H23FN2OS/c23-16-3-1-2-15(7-16)18-17(11-24)21(25)27-19(18)20(26)22-8-12-4-13(9-22)6-14(5-12)10-22/h1-3,7,12-14,17-19,25H,4-6,8-10H2/b25-21-/t12?,13?,14?,17?,18-,19-,22?/m0/s1.
What are the key properties of (4R,5S)-5-(adamantane-1-carbonyl)-4-(3-fluorophenyl)-2-iminothiolane-3-carbonitrile?
(4R,5S)-5-(adamantane-1-carbonyl)-4-(3-fluorophenyl)-2-iminothiolane-3-carbonitrile has a molecular weight of 382.50 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-(adamantane-1-carbonyl)-4-(3-fluorophenyl)-2-iminothiolane-3-carbonitrile is sourced from PubChem (CID 7358724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).