N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide

C18H17F3N2OS — CID 120605171

IUPACN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESNCc1cc(NC(=O)C2SCCc3ccccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N2OS/c19-18(20,21)13-7-11(10-22)8-14(9-13)23-17(24)16-15-4-2-1-3-12(15)5-6-25-16/h1-4,7-9,16H,5-6,10,22H2,(H,23,24)
InChIKeyQSXNZTYIOJGXLJ-UHFFFAOYSA-N
MW366.41 g/mol
LogP4.13
Rot. Bonds3

About N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide (PubChem CID 120605171) has the molecular formula C18H17F3N2OS and a molecular weight of 366.41 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
PubChem CID120605171
Molecular FormulaC18H17F3N2OS
Molecular Weight366.41 g/mol
Exact Mass366.10
IUPAC NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide
SMILESNCc1cc(NC(=O)C2SCCc3ccccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N2OS/c19-18(20,21)13-7-11(10-22)8-14(9-13)23-17(24)16-15-4-2-1-3-12(15)5-6-25-16/h1-4,7-9,16H,5-6,10,22H2,(H,23,24)
InChIKeyQSXNZTYIOJGXLJ-UHFFFAOYSA-N
XLogP4.13
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-carboxamide
CID 120604699
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 120605553
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclobutanecarboxamide
CID 120605415
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 120605581
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]cyclohexanecarboxamide;hydrochloride
CID 120605580
N-(1-amino-2-methylpropan-2-yl)-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 119524658
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2,6-difluorophenyl)cyclopropane-1-carboxamide
CID 120605419
4-[[(1S)-3,4-dihydro-1H-isothiochromene-1-carbonyl]amino]-1-methylpyrrole-2-carboxamide
CID 97218624
4-(3,4-dihydro-1H-isothiochromene-1-carbonylamino)-1-methylpyrrole-2-carboxamide
CID 75374650
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 120604991
N-methyl-3,4-dihydro-1H-isothiochromene-1-carboxamide
CID 71995241
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(cyclopropanecarbonylamino)benzamide
CID 120605659

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide (CID 120605171) is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide.
What is the SMILES notation for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The canonical SMILES for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide is NCc1cc(NC(=O)C2SCCc3ccccc32)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
The InChIKey is QSXNZTYIOJGXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2OS/c19-18(20,21)13-7-11(10-22)8-14(9-13)23-17(24)16-15-4-2-1-3-12(15)5-6-25-16/h1-4,7-9,16H,5-6,10,22H2,(H,23,24).
What are the key properties of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide?
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide has a molecular weight of 366.41 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isothiochromene-1-carboxamide is sourced from PubChem (CID 120605171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).