N-[(3-fluorophenyl)methyl]dithiane-3-carboxamide

C12H14FNOS2 — CID 167751774

IUPACN-[(3-fluorophenyl)methyl]dithiane-3-carboxamide
SMILESO=C(NCc1cccc(F)c1)C1CCCSS1
InChIInChI=1S/C12H14FNOS2/c13-10-4-1-3-9(7-10)8-14-12(15)11-5-2-6-16-17-11/h1,3-4,7,11H,2,5-6,8H2,(H,14,15)
InChIKeyRXWIBYIVJHHKTB-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.99
Rot. Bonds3

About N-[(3-fluorophenyl)methyl]dithiane-3-carboxamide

N-[(3-fluorophenyl)methyl]dithiane-3-carboxamide (PubChem CID 167751774) has the molecular formula C12H14FNOS2 and a molecular weight of 271.38 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]dithiane-3-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]dithiane-3-carboxamide
PubChem CID167751774
Molecular FormulaC12H14FNOS2
Molecular Weight271.38 g/mol
Exact Mass271.05
IUPAC NameN-[(3-fluorophenyl)methyl]dithiane-3-carboxamide
SMILESO=C(NCc1cccc(F)c1)C1CCCSS1
InChIInChI=1S/C12H14FNOS2/c13-10-4-1-3-9(7-10)8-14-12(15)11-5-2-6-16-17-11/h1,3-4,7,11H,2,5-6,8H2,(H,14,15)
InChIKeyRXWIBYIVJHHKTB-UHFFFAOYSA-N
XLogP2.99
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,3R)-3-[(3-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124552932
1-cyclopropyl-3-[(3-fluorophenyl)methyl]urea
CID 47171959
(3S)-1-ethylsulfonyl-N-[(3-fluorophenyl)methyl]piperidine-3-carboxamide
CID 94785162
N-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]cyclobutanecarboxamide
CID 47067287
N-[(3-fluorophenyl)methyl]-4-oxo-6,7,8,8a-tetrahydro-3H-quinoline-3-carboxamide
CID 57255777
N-[(3-fluorophenyl)methyl]-1-hydroxycyclopentane-1-carboxamide
CID 110907192
1-[(3-fluorophenyl)methyl]-3-sulfanylurea
CID 141033956
N-[(3-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170578293
N-[(3-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 46424833
1-[(3-fluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61195010
(3R)-N-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 28970796
N-[(3-fluorophenyl)methyl]-2-piperidin-3-ylacetamide
CID 55105179

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]dithiane-3-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]dithiane-3-carboxamide (CID 167751774) is N-[(3-fluorophenyl)methyl]dithiane-3-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]dithiane-3-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]dithiane-3-carboxamide is O=C(NCc1cccc(F)c1)C1CCCSS1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]dithiane-3-carboxamide?
The InChIKey is RXWIBYIVJHHKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNOS2/c13-10-4-1-3-9(7-10)8-14-12(15)11-5-2-6-16-17-11/h1,3-4,7,11H,2,5-6,8H2,(H,14,15).
What are the key properties of N-[(3-fluorophenyl)methyl]dithiane-3-carboxamide?
N-[(3-fluorophenyl)methyl]dithiane-3-carboxamide has a molecular weight of 271.38 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]dithiane-3-carboxamide is sourced from PubChem (CID 167751774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).