N-[8-(carbamothioylamino)-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetamide

C14H16FN3O2S — CID 169359621

IUPACN-[8-(carbamothioylamino)-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetamide
SMILESCC(=O)NC1CCc2c(C)c(F)cc(NC(N)=S)c2C1=O
InChIInChI=1S/C14H16FN3O2S/c1-6-8-3-4-10(17-7(2)19)13(20)12(8)11(5-9(6)15)18-14(16)21/h5,10H,3-4H2,1-2H3,(H,17,19)(H3,16,18,21)
InChIKeyIWTMOKWWDJQDCL-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.42
Rot. Bonds2

About N-[8-(carbamothioylamino)-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetamide

N-[8-(carbamothioylamino)-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetamide (PubChem CID 169359621) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is N-[8-(carbamothioylamino)-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetamide.

Molecular Properties

Compound NameN-[8-(carbamothioylamino)-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetamide
PubChem CID169359621
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC NameN-[8-(carbamothioylamino)-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetamide
SMILESCC(=O)NC1CCc2c(C)c(F)cc(NC(N)=S)c2C1=O
InChIInChI=1S/C14H16FN3O2S/c1-6-8-3-4-10(17-7(2)19)13(20)12(8)11(5-9(6)15)18-14(16)21/h5,10H,3-4H2,1-2H3,(H,17,19)(H3,16,18,21)
InChIKeyIWTMOKWWDJQDCL-UHFFFAOYSA-N
XLogP1.42
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl N-[(2S)-8-acetamido-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]carbamate
CID 170267826
N-(8-acetamido-6-fluoro-5-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetamide
CID 176899530
N-(8-acetamido-6-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetamide
CID 176899539
N-[3-fluoro-7-(hydroxymethyl)-4,7-dimethyl-8-oxo-5,6-dihydronaphthalen-1-yl]acetamide
CID 170751597
2-(8-amino-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetamide
CID 175980560
N-(5-amino-7-fluoro-8-methyl-1,1,4-trioxo-2,3-dihydrothiochromen-3-yl)acetamide
CID 170345405
N-[3-fluoro-7,7-bis(hydroxymethyl)-4-methyl-8-oxo-5,6-dihydronaphthalen-1-yl]acetamide
CID 170751898
8-amino-2-anilino-6-fluoro-5-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 176688386
(3,5-difluoro-2-methylphenyl)thiourea
CID 169359533
methyl 3-(carbamothioylamino)-6-fluoro-2-methylbenzoate
CID 169359380
(10S,23S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;8-amino-6-fluoro-5-methyl-2-(2-oxopropyl)-3,4-dihydro-2H-naphthalen-1-one;N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]acetamide;(4S)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizine-3,6,10-trione;N-[3-fluoro-4-methyl-8-oxo-7-(2-oxopropyl)-6,7-dihydro-5H-naphthalen-1-yl]acetamide;methane
CID 164987166
N-[(7S)-4-fluoro-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 50943468

Frequently Asked Questions

What is the IUPAC name of N-[8-(carbamothioylamino)-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetamide?
The IUPAC name of N-[8-(carbamothioylamino)-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetamide (CID 169359621) is N-[8-(carbamothioylamino)-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetamide.
What is the SMILES notation for N-[8-(carbamothioylamino)-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetamide?
The canonical SMILES for N-[8-(carbamothioylamino)-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetamide is CC(=O)NC1CCc2c(C)c(F)cc(NC(N)=S)c2C1=O.
What is the InChIKey of N-[8-(carbamothioylamino)-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetamide?
The InChIKey is IWTMOKWWDJQDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c1-6-8-3-4-10(17-7(2)19)13(20)12(8)11(5-9(6)15)18-14(16)21/h5,10H,3-4H2,1-2H3,(H,17,19)(H3,16,18,21).
What are the key properties of N-[8-(carbamothioylamino)-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetamide?
N-[8-(carbamothioylamino)-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetamide has a molecular weight of 309.37 g/mol, XLogP of 1.42, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(carbamothioylamino)-6-fluoro-5-methyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]acetamide is sourced from PubChem (CID 169359621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).