2-[3-(methoxymethyl)anilino]-3-methylbenzenecarbothioamide

C16H18N2OS — CID 107108022

IUPAC2-[3-(methoxymethyl)anilino]-3-methylbenzenecarbothioamide
SMILESCOCc1cccc(Nc2c(C)cccc2C(N)=S)c1
InChIInChI=1S/C16H18N2OS/c1-11-5-3-8-14(16(17)20)15(11)18-13-7-4-6-12(9-13)10-19-2/h3-9,18H,10H2,1-2H3,(H2,17,20)
InChIKeyHHWXITVIYKWRKR-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.52
Rot. Bonds5

About 2-[3-(methoxymethyl)anilino]-3-methylbenzenecarbothioamide

2-[3-(methoxymethyl)anilino]-3-methylbenzenecarbothioamide (PubChem CID 107108022) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-[3-(methoxymethyl)anilino]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[3-(methoxymethyl)anilino]-3-methylbenzenecarbothioamide
PubChem CID107108022
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name2-[3-(methoxymethyl)anilino]-3-methylbenzenecarbothioamide
SMILESCOCc1cccc(Nc2c(C)cccc2C(N)=S)c1
InChIInChI=1S/C16H18N2OS/c1-11-5-3-8-14(16(17)20)15(11)18-13-7-4-6-12(9-13)10-19-2/h3-9,18H,10H2,1-2H3,(H2,17,20)
InChIKeyHHWXITVIYKWRKR-UHFFFAOYSA-N
XLogP3.52
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-2-[3-(methoxymethyl)anilino]benzoate
CID 115934435
4-[3-(methoxymethyl)anilino]-2,6-dimethylpyridine-3-carbothioamide
CID 81060482
3-methyl-2-(4-methylsulfonylanilino)benzenecarbothioamide
CID 107107793
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbenzenecarbothioamide
CID 107107788
2-fluoro-N-[3-(methoxymethyl)phenyl]-3-methylbenzamide
CID 80718071
2-[(6-ethoxy-3-pyridinyl)amino]-3-methylbenzenecarbothioamide
CID 107108446
3-methyl-2-(methylamino)benzenecarbothioamide
CID 107107657
2-(2,4-dimethoxyanilino)-3-methylbenzenecarbothioamide
CID 107107680
3-methyl-2-(2-phenylethylamino)benzenecarbothioamide
CID 107107742
2,3,5,6-tetrafluoro-N-[3-(methoxymethyl)phenyl]pyridin-4-amine
CID 79904677
2-[(3-methoxy-2-methylpropyl)amino]-3-methylbenzenecarbothioamide
CID 107108165
3-(methoxymethyl)-N-methylaniline
CID 23080905

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methoxymethyl)anilino]-3-methylbenzenecarbothioamide?
The IUPAC name of 2-[3-(methoxymethyl)anilino]-3-methylbenzenecarbothioamide (CID 107108022) is 2-[3-(methoxymethyl)anilino]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[3-(methoxymethyl)anilino]-3-methylbenzenecarbothioamide?
The canonical SMILES for 2-[3-(methoxymethyl)anilino]-3-methylbenzenecarbothioamide is COCc1cccc(Nc2c(C)cccc2C(N)=S)c1.
What is the InChIKey of 2-[3-(methoxymethyl)anilino]-3-methylbenzenecarbothioamide?
The InChIKey is HHWXITVIYKWRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-11-5-3-8-14(16(17)20)15(11)18-13-7-4-6-12(9-13)10-19-2/h3-9,18H,10H2,1-2H3,(H2,17,20).
What are the key properties of 2-[3-(methoxymethyl)anilino]-3-methylbenzenecarbothioamide?
2-[3-(methoxymethyl)anilino]-3-methylbenzenecarbothioamide has a molecular weight of 286.40 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methoxymethyl)anilino]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 107108022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).