4-methoxy-2-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide

C13H18N2O2S — CID 103533627

IUPAC4-methoxy-2-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(N2CCC(OC)C2)c1
InChIInChI=1S/C13H18N2O2S/c1-16-9-3-4-11(13(14)18)12(7-9)15-6-5-10(8-15)17-2/h3-4,7,10H,5-6,8H2,1-2H3,(H2,14,18)
InChIKeyRJEDOQZLIPJYOX-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.55
Rot. Bonds4

About 4-methoxy-2-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide

4-methoxy-2-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide (PubChem CID 103533627) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 4-methoxy-2-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-methoxy-2-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide
PubChem CID103533627
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name4-methoxy-2-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(N2CCC(OC)C2)c1
InChIInChI=1S/C13H18N2O2S/c1-16-9-3-4-11(13(14)18)12(7-9)15-6-5-10(8-15)17-2/h3-4,7,10H,5-6,8H2,1-2H3,(H2,14,18)
InChIKeyRJEDOQZLIPJYOX-UHFFFAOYSA-N
XLogP1.55
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-carbamothioyl-5-methoxyphenyl)piperidine-4-carboxamide
CID 81306580
2-(3-ethylpiperidin-1-yl)-4-methoxybenzenecarbothioamide
CID 81305566
2-[1-(2-carbamothioyl-5-methoxyphenyl)piperidin-4-yl]acetamide
CID 81298280
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-4-methoxybenzenecarbothioamide
CID 81305590
ethyl 1-(2-carbamothioyl-5-methoxyphenyl)pyrrolidine-2-carboxylate
CID 81298172
4-bromo-2-(3-methoxy-4-methylpiperidin-1-yl)benzenecarbothioamide
CID 102957989
1-(2-carbamothioyl-5-methoxyphenyl)piperidine-2-carboxamide
CID 81306763
2-cyclobutyloxy-4-methoxybenzenecarbothioamide
CID 81302804
3,5-difluoro-4-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide
CID 103533656
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzenecarbothioamide
CID 112625505
2-amino-3-(3-methoxypyrrolidin-1-yl)benzamide
CID 103537154
2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-methoxybenzenecarbothioamide
CID 81305584

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide?
The IUPAC name of 4-methoxy-2-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide (CID 103533627) is 4-methoxy-2-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 4-methoxy-2-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 4-methoxy-2-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide is COc1ccc(C(N)=S)c(N2CCC(OC)C2)c1.
What is the InChIKey of 4-methoxy-2-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide?
The InChIKey is RJEDOQZLIPJYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-16-9-3-4-11(13(14)18)12(7-9)15-6-5-10(8-15)17-2/h3-4,7,10H,5-6,8H2,1-2H3,(H2,14,18).
What are the key properties of 4-methoxy-2-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide?
4-methoxy-2-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide has a molecular weight of 266.37 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(3-methoxypyrrolidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 103533627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).