N-[1-(3-chloro-4-fluorophenyl)ethyl]thiomorpholine-4-carboxamide

C13H16ClFN2OS — CID 60580693

IUPACN-[1-(3-chloro-4-fluorophenyl)ethyl]thiomorpholine-4-carboxamide
SMILESCC(NC(=O)N1CCSCC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H16ClFN2OS/c1-9(10-2-3-12(15)11(14)8-10)16-13(18)17-4-6-19-7-5-17/h2-3,8-9H,4-7H2,1H3,(H,16,18)
InChIKeyOGEFUWOXNOROCZ-UHFFFAOYSA-N
MW302.80 g/mol
LogP3.30
Rot. Bonds2

About N-[1-(3-chloro-4-fluorophenyl)ethyl]thiomorpholine-4-carboxamide

N-[1-(3-chloro-4-fluorophenyl)ethyl]thiomorpholine-4-carboxamide (PubChem CID 60580693) has the molecular formula C13H16ClFN2OS and a molecular weight of 302.80 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)ethyl]thiomorpholine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)ethyl]thiomorpholine-4-carboxamide
PubChem CID60580693
Molecular FormulaC13H16ClFN2OS
Molecular Weight302.80 g/mol
Exact Mass302.07
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)ethyl]thiomorpholine-4-carboxamide
SMILESCC(NC(=O)N1CCSCC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H16ClFN2OS/c1-9(10-2-3-12(15)11(14)8-10)16-13(18)17-4-6-19-7-5-17/h2-3,8-9H,4-7H2,1H3,(H,16,18)
InChIKeyOGEFUWOXNOROCZ-UHFFFAOYSA-N
XLogP3.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-[(4-Chloro-3-fluorophenyl)methyl]-1-methyl-3-[(1-methylpiperidin-3-yl)methyl]urea
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N-[1-(2-chloro-6-fluorophenyl)ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
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N-[1-(2-chlorophenyl)-2-methylpropyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 72012390
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 72130794
1-[(4-Chloro-3-fluorophenyl)methyl]-3-[(1,4-dimethylpiperazin-2-yl)methyl]-1-methylurea
CID 75394130
4-(3-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 118720159
1-[(3-Chlorophenyl)methyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea
CID 133875323
1-[2-(3-Chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea
CID 133875345
1-[(5-Chloro-2-fluorophenyl)methyl]-3-piperidin-4-ylimidazolidin-2-one
CID 103049566
N-benzyl-4-[(3-chlorophenyl)methyl-methylamino]piperidine-1-carboxamide
CID 20885847

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]thiomorpholine-4-carboxamide?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]thiomorpholine-4-carboxamide (CID 60580693) is N-[1-(3-chloro-4-fluorophenyl)ethyl]thiomorpholine-4-carboxamide.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)ethyl]thiomorpholine-4-carboxamide?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)ethyl]thiomorpholine-4-carboxamide is CC(NC(=O)N1CCSCC1)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)ethyl]thiomorpholine-4-carboxamide?
The InChIKey is OGEFUWOXNOROCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2OS/c1-9(10-2-3-12(15)11(14)8-10)16-13(18)17-4-6-19-7-5-17/h2-3,8-9H,4-7H2,1H3,(H,16,18).
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)ethyl]thiomorpholine-4-carboxamide?
N-[1-(3-chloro-4-fluorophenyl)ethyl]thiomorpholine-4-carboxamide has a molecular weight of 302.80 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)ethyl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 60580693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).