N-(2-chloro-4-fluorophenyl)-3-(hydroxymethyl)thiomorpholine-4-carboxamide

C12H14ClFN2O2S — CID 75437498

IUPACN-(2-chloro-4-fluorophenyl)-3-(hydroxymethyl)thiomorpholine-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1Cl)N1CCSCC1CO
InChIInChI=1S/C12H14ClFN2O2S/c13-10-5-8(14)1-2-11(10)15-12(18)16-3-4-19-7-9(16)6-17/h1-2,5,9,17H,3-4,6-7H2,(H,15,18)
InChIKeyDPLOGVHVQIKYFK-UHFFFAOYSA-N
MW304.77 g/mol
LogP2.42
Rot. Bonds2

About N-(2-chloro-4-fluorophenyl)-3-(hydroxymethyl)thiomorpholine-4-carboxamide

N-(2-chloro-4-fluorophenyl)-3-(hydroxymethyl)thiomorpholine-4-carboxamide (PubChem CID 75437498) has the molecular formula C12H14ClFN2O2S and a molecular weight of 304.77 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-3-(hydroxymethyl)thiomorpholine-4-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-3-(hydroxymethyl)thiomorpholine-4-carboxamide
PubChem CID75437498
Molecular FormulaC12H14ClFN2O2S
Molecular Weight304.77 g/mol
Exact Mass304.04
IUPAC NameN-(2-chloro-4-fluorophenyl)-3-(hydroxymethyl)thiomorpholine-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1Cl)N1CCSCC1CO
InChIInChI=1S/C12H14ClFN2O2S/c13-10-5-8(14)1-2-11(10)15-12(18)16-3-4-19-7-9(16)6-17/h1-2,5,9,17H,3-4,6-7H2,(H,15,18)
InChIKeyDPLOGVHVQIKYFK-UHFFFAOYSA-N
XLogP2.42
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(2,4-dichlorophenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66443337
2-[4-[(5-fluoro-2-methylphenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444323
3-[(2-chloro-4-fluorophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61184642
4-[(2,4-difluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82900784
N-(2-chloro-4-fluorophenyl)-4-methylpiperidine-1-carboxamide
CID 113223020
4-[(2-cyano-4-fluorophenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906656
(2R)-N-(2,4-dichlorophenyl)-2-(3-fluorophenyl)-1,3-thiazolidine-3-carboxamide
CID 7414393
1-N-(2-chloro-4-fluorophenyl)-2-N-cyclopropylpyrrolidine-1,2-dicarboxamide
CID 78896653
2-[4-[(2-chloro-4-fluorophenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61186245
N-(2-chloro-4-fluorophenyl)-N'-methyl-N'-[(3S)-thiolan-3-yl]oxamide
CID 129381058
3-[(2-chloro-4-fluorophenyl)carbamoyl]-2-ethyl-1,3-thiazolidine-4-carboxylic acid
CID 63780135
2-[1-[(2-chloro-4-fluorophenyl)carbamoyl]piperidin-3-yl]acetic acid
CID 62691149

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-3-(hydroxymethyl)thiomorpholine-4-carboxamide?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-3-(hydroxymethyl)thiomorpholine-4-carboxamide (CID 75437498) is N-(2-chloro-4-fluorophenyl)-3-(hydroxymethyl)thiomorpholine-4-carboxamide.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-3-(hydroxymethyl)thiomorpholine-4-carboxamide?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-3-(hydroxymethyl)thiomorpholine-4-carboxamide is O=C(Nc1ccc(F)cc1Cl)N1CCSCC1CO.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-3-(hydroxymethyl)thiomorpholine-4-carboxamide?
The InChIKey is DPLOGVHVQIKYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O2S/c13-10-5-8(14)1-2-11(10)15-12(18)16-3-4-19-7-9(16)6-17/h1-2,5,9,17H,3-4,6-7H2,(H,15,18).
What are the key properties of N-(2-chloro-4-fluorophenyl)-3-(hydroxymethyl)thiomorpholine-4-carboxamide?
N-(2-chloro-4-fluorophenyl)-3-(hydroxymethyl)thiomorpholine-4-carboxamide has a molecular weight of 304.77 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-3-(hydroxymethyl)thiomorpholine-4-carboxamide is sourced from PubChem (CID 75437498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).