N-(4-chloro-2-methylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

C16H16ClNO2S — CID 43766534

IUPACN-(4-chloro-2-methylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1cc(Cl)ccc1NC1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H16ClNO2S/c1-11-10-12(17)6-7-14(11)18-15-8-9-21(19,20)16-5-3-2-4-13(15)16/h2-7,10,15,18H,8-9H2,1H3
InChIKeyMPZHBJQAKXZIAS-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.98
Rot. Bonds2

About N-(4-chloro-2-methylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

N-(4-chloro-2-methylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43766534) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43766534
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC NameN-(4-chloro-2-methylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCc1cc(Cl)ccc1NC1CCS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H16ClNO2S/c1-11-10-12(17)6-7-14(11)18-15-8-9-21(19,20)16-5-3-2-4-13(15)16/h2-7,10,15,18H,8-9H2,1H3
InChIKeyMPZHBJQAKXZIAS-UHFFFAOYSA-N
XLogP3.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chloro-2-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43785061
N-(2-bromo-5-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 81267865
N-(3,4-dimethylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43761933
N-(2-chloro-5-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 107527703
N-(3,4-difluorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43761578
N-(4-chloro-3-fluorophenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 43786134
N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1,3-dimethylpyrazol-4-amine
CID 104955857
N-[(3-chlorophenyl)methyl]-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
CID 62537076
1-(4-chloro-2-methylanilino)-2,3-dihydro-1H-inden-4-ol
CID 43637031
6-chloro-1,1-dioxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538948
1,1-dioxo-N-thiophen-3-yl-3,4-dihydro-2H-thiochromen-4-amine
CID 66351028
N-[(4R)-6-chloro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 97001559

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-(4-chloro-2-methylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (CID 43766534) is N-(4-chloro-2-methylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is Cc1cc(Cl)ccc1NC1CCS(=O)(=O)c2ccccc21.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is MPZHBJQAKXZIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c1-11-10-12(17)6-7-14(11)18-15-8-9-21(19,20)16-5-3-2-4-13(15)16/h2-7,10,15,18H,8-9H2,1H3.
What are the key properties of N-(4-chloro-2-methylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
N-(4-chloro-2-methylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 321.83 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43766534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).