4-[3-(6-methoxynaphthalen-2-yl)-2-oxobutyl]benzenecarbothioamide

C22H21NO2S — CID 88898546

IUPAC4-[3-(6-methoxynaphthalen-2-yl)-2-oxobutyl]benzenecarbothioamide
SMILESCOc1ccc2cc(C(C)C(=O)Cc3ccc(C(N)=S)cc3)ccc2c1
InChIInChI=1S/C22H21NO2S/c1-14(21(24)11-15-3-5-16(6-4-15)22(23)26)17-7-8-19-13-20(25-2)10-9-18(19)12-17/h3-10,12-14H,11H2,1-2H3,(H2,23,26)
InChIKeyXPXIAAMSYCGUJV-UHFFFAOYSA-N
MW363.48 g/mol
LogP4.40
Rot. Bonds6

About 4-[3-(6-methoxynaphthalen-2-yl)-2-oxobutyl]benzenecarbothioamide

4-[3-(6-methoxynaphthalen-2-yl)-2-oxobutyl]benzenecarbothioamide (PubChem CID 88898546) has the molecular formula C22H21NO2S and a molecular weight of 363.48 g/mol. Its IUPAC name is 4-[3-(6-methoxynaphthalen-2-yl)-2-oxobutyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[3-(6-methoxynaphthalen-2-yl)-2-oxobutyl]benzenecarbothioamide
PubChem CID88898546
Molecular FormulaC22H21NO2S
Molecular Weight363.48 g/mol
Exact Mass363.13
IUPAC Name4-[3-(6-methoxynaphthalen-2-yl)-2-oxobutyl]benzenecarbothioamide
SMILESCOc1ccc2cc(C(C)C(=O)Cc3ccc(C(N)=S)cc3)ccc2c1
InChIInChI=1S/C22H21NO2S/c1-14(21(24)11-15-3-5-16(6-4-15)22(23)26)17-7-8-19-13-20(25-2)10-9-18(19)12-17/h3-10,12-14H,11H2,1-2H3,(H2,23,26)
InChIKeyXPXIAAMSYCGUJV-UHFFFAOYSA-N
XLogP4.40
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl] 4-methoxybenzoate
CID 88878304
3-(6-methoxynaphthalen-2-yl)butan-2-one
CID 13292512
2-methoxyethyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 101261822
chloro (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 90693422
butan-2-yl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 10016853
propyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 102378352
[(2E,4E)-hexa-2,4-dienyl] 2-(6-methoxynaphthalen-2-yl)propanoate
CID 10425510
(2S)-N'-[2-(4-chlorophenyl)acetyl]-2-(6-methoxynaphthalen-2-yl)propanehydrazide
CID 46656893
(2S)-N-(2-hydroxypropyl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 110901591
butyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54393649
potassium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174215246
sodium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 173070735

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-methoxynaphthalen-2-yl)-2-oxobutyl]benzenecarbothioamide?
The IUPAC name of 4-[3-(6-methoxynaphthalen-2-yl)-2-oxobutyl]benzenecarbothioamide (CID 88898546) is 4-[3-(6-methoxynaphthalen-2-yl)-2-oxobutyl]benzenecarbothioamide.
What is the SMILES notation for 4-[3-(6-methoxynaphthalen-2-yl)-2-oxobutyl]benzenecarbothioamide?
The canonical SMILES for 4-[3-(6-methoxynaphthalen-2-yl)-2-oxobutyl]benzenecarbothioamide is COc1ccc2cc(C(C)C(=O)Cc3ccc(C(N)=S)cc3)ccc2c1.
What is the InChIKey of 4-[3-(6-methoxynaphthalen-2-yl)-2-oxobutyl]benzenecarbothioamide?
The InChIKey is XPXIAAMSYCGUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2S/c1-14(21(24)11-15-3-5-16(6-4-15)22(23)26)17-7-8-19-13-20(25-2)10-9-18(19)12-17/h3-10,12-14H,11H2,1-2H3,(H2,23,26).
What are the key properties of 4-[3-(6-methoxynaphthalen-2-yl)-2-oxobutyl]benzenecarbothioamide?
4-[3-(6-methoxynaphthalen-2-yl)-2-oxobutyl]benzenecarbothioamide has a molecular weight of 363.48 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-methoxynaphthalen-2-yl)-2-oxobutyl]benzenecarbothioamide is sourced from PubChem (CID 88898546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).