N-[(3-chlorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

C16H16ClNO2S — CID 62537076

IUPACN-[(3-chlorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CCC(NCc2cccc(Cl)c2)c2ccccc21
InChIInChI=1S/C16H16ClNO2S/c17-13-5-3-4-12(10-13)11-18-15-8-9-21(19,20)16-7-2-1-6-14(15)16/h1-7,10,15,18H,8-9,11H2
InChIKeyRWDIJXBPUWKCAI-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.35
Rot. Bonds3

About N-[(3-chlorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

N-[(3-chlorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 62537076) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID62537076
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC NameN-[(3-chlorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CCC(NCc2cccc(Cl)c2)c2ccccc21
InChIInChI=1S/C16H16ClNO2S/c17-13-5-3-4-12(10-13)11-18-15-8-9-21(19,20)16-7-2-1-6-14(15)16/h1-7,10,15,18H,8-9,11H2
InChIKeyRWDIJXBPUWKCAI-UHFFFAOYSA-N
XLogP3.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-dioxo-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43761854
N-[(2-fluorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43763671
(3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 40618468
N-[(3-bromophenyl)methyl]-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-amine
CID 61401384
N-(furan-2-ylmethyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43754917
1,1-dioxo-N-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43755058
N-(4-chloro-2-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43785061
N-(4-chloro-2-methylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43766534
N-(2-bromo-5-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 81267865
N-[(1-ethylcyclobutyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 104924977
1,1-dioxo-N-(2-thiophen-3-ylethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 61474858
6-chloro-N-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43232488

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (CID 62537076) is N-[(3-chlorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is O=S1(=O)CCC(NCc2cccc(Cl)c2)c2ccccc21.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is RWDIJXBPUWKCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c17-13-5-3-4-12(10-13)11-18-15-8-9-21(19,20)16-7-2-1-6-14(15)16/h1-7,10,15,18H,8-9,11H2.
What are the key properties of N-[(3-chlorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
N-[(3-chlorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 321.83 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 62537076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).