2-(2,3-dihydro-1H-inden-5-yloxy)-4-methoxybenzenecarbothioamide

C17H17NO2S — CID 81298509

IUPAC2-(2,3-dihydro-1H-inden-5-yloxy)-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(Oc2ccc3c(c2)CCC3)c1
InChIInChI=1S/C17H17NO2S/c1-19-13-7-8-15(17(18)21)16(10-13)20-14-6-5-11-3-2-4-12(11)9-14/h5-10H,2-4H2,1H3,(H2,18,21)
InChIKeyNXLUMMICHSNMTD-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.61
Rot. Bonds4

About 2-(2,3-dihydro-1H-inden-5-yloxy)-4-methoxybenzenecarbothioamide

2-(2,3-dihydro-1H-inden-5-yloxy)-4-methoxybenzenecarbothioamide (PubChem CID 81298509) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-5-yloxy)-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-5-yloxy)-4-methoxybenzenecarbothioamide
PubChem CID81298509
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name2-(2,3-dihydro-1H-inden-5-yloxy)-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(Oc2ccc3c(c2)CCC3)c1
InChIInChI=1S/C17H17NO2S/c1-19-13-7-8-15(17(18)21)16(10-13)20-14-6-5-11-3-2-4-12(11)9-14/h5-10H,2-4H2,1H3,(H2,18,21)
InChIKeyNXLUMMICHSNMTD-UHFFFAOYSA-N
XLogP3.61
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.61
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

4-chloro-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzenecarbothioamide
CID 63519659
2-cyclobutyloxy-4-methoxybenzenecarbothioamide
CID 81302804
2-(2,3-dihydro-1H-inden-5-yloxy)-4-methoxybenzonitrile
CID 81305874
4-methoxy-2-(2-methylphenoxy)benzenecarbothioamide
CID 81303184
2-(5-bromo-2-chlorophenoxy)-4-methoxybenzenecarbothioamide
CID 81302587
2-[1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl]oxy-4-methoxybenzamide
CID 18097226
4-methyl-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzoic acid
CID 63513502
2-(2,3-dihydro-1H-inden-5-yloxy)-5-fluoro-4-methoxyaniline
CID 63599997
4-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzenecarbothioamide
CID 22685383
2-(2,3-dihydro-1H-inden-5-yloxy)pyridine-4-carbothioamide
CID 28825096
2-(3,4-dimethylphenoxy)-4-methylbenzenecarbothioamide
CID 62301441
2-bromo-4-(3-methoxyphenoxy)benzenecarbothioamide
CID 107278279

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-5-yloxy)-4-methoxybenzenecarbothioamide?
The IUPAC name of 2-(2,3-dihydro-1H-inden-5-yloxy)-4-methoxybenzenecarbothioamide (CID 81298509) is 2-(2,3-dihydro-1H-inden-5-yloxy)-4-methoxybenzenecarbothioamide.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-5-yloxy)-4-methoxybenzenecarbothioamide?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-5-yloxy)-4-methoxybenzenecarbothioamide is COc1ccc(C(N)=S)c(Oc2ccc3c(c2)CCC3)c1.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-5-yloxy)-4-methoxybenzenecarbothioamide?
The InChIKey is NXLUMMICHSNMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-19-13-7-8-15(17(18)21)16(10-13)20-14-6-5-11-3-2-4-12(11)9-14/h5-10H,2-4H2,1H3,(H2,18,21).
What are the key properties of 2-(2,3-dihydro-1H-inden-5-yloxy)-4-methoxybenzenecarbothioamide?
2-(2,3-dihydro-1H-inden-5-yloxy)-4-methoxybenzenecarbothioamide has a molecular weight of 299.40 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-5-yloxy)-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 81298509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).