S-ethyl N-[2-cyclopentyloxy-4-[(4-fluorophenyl)methyl-methylamino]phenyl]carbamothioate

C22H27FN2O2S — CID 87331455

IUPACS-ethyl N-[2-cyclopentyloxy-4-[(4-fluorophenyl)methyl-methylamino]phenyl]carbamothioate
SMILESCCSC(=O)Nc1ccc(N(C)Cc2ccc(F)cc2)cc1OC1CCCC1
InChIInChI=1S/C22H27FN2O2S/c1-3-28-22(26)24-20-13-12-18(14-21(20)27-19-6-4-5-7-19)25(2)15-16-8-10-17(23)11-9-16/h8-14,19H,3-7,15H2,1-2H3,(H,24,26)
InChIKeyQXUAYTHTYPXRJX-UHFFFAOYSA-N
MW402.54 g/mol
LogP6.07
Rot. Bonds7

About S-ethyl N-[2-cyclopentyloxy-4-[(4-fluorophenyl)methyl-methylamino]phenyl]carbamothioate

S-ethyl N-[2-cyclopentyloxy-4-[(4-fluorophenyl)methyl-methylamino]phenyl]carbamothioate (PubChem CID 87331455) has the molecular formula C22H27FN2O2S and a molecular weight of 402.54 g/mol. Its IUPAC name is S-ethyl N-[2-cyclopentyloxy-4-[(4-fluorophenyl)methyl-methylamino]phenyl]carbamothioate.

Molecular Properties

Compound NameS-ethyl N-[2-cyclopentyloxy-4-[(4-fluorophenyl)methyl-methylamino]phenyl]carbamothioate
PubChem CID87331455
Molecular FormulaC22H27FN2O2S
Molecular Weight402.54 g/mol
Exact Mass402.18
IUPAC NameS-ethyl N-[2-cyclopentyloxy-4-[(4-fluorophenyl)methyl-methylamino]phenyl]carbamothioate
SMILESCCSC(=O)Nc1ccc(N(C)Cc2ccc(F)cc2)cc1OC1CCCC1
InChIInChI=1S/C22H27FN2O2S/c1-3-28-22(26)24-20-13-12-18(14-21(20)27-19-6-4-5-7-19)25(2)15-16-8-10-17(23)11-9-16/h8-14,19H,3-7,15H2,1-2H3,(H,24,26)
InChIKeyQXUAYTHTYPXRJX-UHFFFAOYSA-N
XLogP6.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-cyclopentyloxy-4-[(4-fluorophenyl)methyl-methylamino]phenyl]-3-ethylurea
CID 67266931
propyl N-[4-[(4-fluorophenyl)methyl-methylamino]-2-methoxyphenyl]carbamate
CID 10247026
3-(2-cyclopentyloxy-4-fluorophenyl)-1-(1-hydroxypropan-2-yl)-1-methylurea
CID 110010868
ethyl N-[2-cyclopentyloxy-4-(3-fluoro-N,2-dimethylanilino)phenyl]carbamate
CID 174696998
(3R)-N-(2-cyclopentyloxy-4-fluorophenyl)-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
CID 99856429
2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)acetamide
CID 9300301
1-[2-amino-4-[(4-fluorophenyl)methyl-methylamino]phenyl]ethanone
CID 104528417
methyl 2-[cyclopentyl-[(4-fluorophenyl)methyl]amino]acetate
CID 79006293
5-[(2-cyclopentyloxy-4-fluorophenyl)carbamoyl]pyridine-3-carboxylic acid
CID 146137008
N-(2-cyclohexyloxy-4-nitrophenyl)-4-(dimethylamino)benzamide
CID 141225851
4-[(4-fluorophenyl)methyl-methylamino]-N-[3-methoxy-7-[(E)-prop-1-enyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl]benzenesulfonamide
CID 142827887
ethyl 4-(2-cyclohexyloxy-4-fluoroanilino)-5-methylthieno[2,3-d]pyrimidine-6-carboxylate
CID 123436766

Frequently Asked Questions

What is the IUPAC name of S-ethyl N-[2-cyclopentyloxy-4-[(4-fluorophenyl)methyl-methylamino]phenyl]carbamothioate?
The IUPAC name of S-ethyl N-[2-cyclopentyloxy-4-[(4-fluorophenyl)methyl-methylamino]phenyl]carbamothioate (CID 87331455) is S-ethyl N-[2-cyclopentyloxy-4-[(4-fluorophenyl)methyl-methylamino]phenyl]carbamothioate.
What is the SMILES notation for S-ethyl N-[2-cyclopentyloxy-4-[(4-fluorophenyl)methyl-methylamino]phenyl]carbamothioate?
The canonical SMILES for S-ethyl N-[2-cyclopentyloxy-4-[(4-fluorophenyl)methyl-methylamino]phenyl]carbamothioate is CCSC(=O)Nc1ccc(N(C)Cc2ccc(F)cc2)cc1OC1CCCC1.
What is the InChIKey of S-ethyl N-[2-cyclopentyloxy-4-[(4-fluorophenyl)methyl-methylamino]phenyl]carbamothioate?
The InChIKey is QXUAYTHTYPXRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O2S/c1-3-28-22(26)24-20-13-12-18(14-21(20)27-19-6-4-5-7-19)25(2)15-16-8-10-17(23)11-9-16/h8-14,19H,3-7,15H2,1-2H3,(H,24,26).
What are the key properties of S-ethyl N-[2-cyclopentyloxy-4-[(4-fluorophenyl)methyl-methylamino]phenyl]carbamothioate?
S-ethyl N-[2-cyclopentyloxy-4-[(4-fluorophenyl)methyl-methylamino]phenyl]carbamothioate has a molecular weight of 402.54 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl N-[2-cyclopentyloxy-4-[(4-fluorophenyl)methyl-methylamino]phenyl]carbamothioate is sourced from PubChem (CID 87331455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).