3-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylbenzamide

C17H18N2OS — CID 43697769

IUPAC3-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CCSc3ccccc32)cc1N
InChIInChI=1S/C17H18N2OS/c1-11-6-7-12(10-14(11)18)17(20)19-15-8-9-21-16-5-3-2-4-13(15)16/h2-7,10,15H,8-9,18H2,1H3,(H,19,20)
InChIKeyYWGSVLNJWJXCQP-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.54
Rot. Bonds2

About 3-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylbenzamide

3-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylbenzamide (PubChem CID 43697769) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylbenzamide.

Molecular Properties

Compound Name3-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylbenzamide
PubChem CID43697769
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name3-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CCSc3ccccc32)cc1N
InChIInChI=1S/C17H18N2OS/c1-11-6-7-12(10-14(11)18)17(20)19-15-8-9-21-16-5-3-2-4-13(15)16/h2-7,10,15H,8-9,18H2,1H3,(H,19,20)
InChIKeyYWGSVLNJWJXCQP-UHFFFAOYSA-N
XLogP3.54
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(3,4-dihydro-2H-chromen-4-yl)-4-methylbenzamide
CID 43709554
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2,5-dimethylthiophene-3-carboxamide
CID 8893170
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-1,3-benzodioxole-5-carboxamide
CID 9118142
N-(3,4-dihydro-2H-thiochromen-4-yl)-3-methylthiophene-2-carboxamide
CID 47106126
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfonylmethyl)benzamide
CID 9117814
2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 62794608
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(trifluoromethyl)benzamide
CID 7536993
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-fluoropyridine-4-carboxamide
CID 61292904
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3H-benzimidazole-5-carboxamide
CID 25324948
N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(methylsulfamoyl)benzamide
CID 41176413
3-amino-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-methylbenzamide
CID 102978740
2-bromo-N-(3,4-dihydro-2H-thiochromen-4-yl)-5-methylbenzamide
CID 80958800

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylbenzamide?
The IUPAC name of 3-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylbenzamide (CID 43697769) is 3-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylbenzamide.
What is the SMILES notation for 3-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylbenzamide?
The canonical SMILES for 3-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylbenzamide is Cc1ccc(C(=O)NC2CCSc3ccccc32)cc1N.
What is the InChIKey of 3-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylbenzamide?
The InChIKey is YWGSVLNJWJXCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-11-6-7-12(10-14(11)18)17(20)19-15-8-9-21-16-5-3-2-4-13(15)16/h2-7,10,15H,8-9,18H2,1H3,(H,19,20).
What are the key properties of 3-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylbenzamide?
3-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylbenzamide has a molecular weight of 298.41 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylbenzamide is sourced from PubChem (CID 43697769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).