N-(3-chloro-2-methylphenyl)-1,1-dioxothian-4-amine

C12H16ClNO2S — CID 43511461

IUPACN-(3-chloro-2-methylphenyl)-1,1-dioxothian-4-amine
SMILESCc1c(Cl)cccc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H16ClNO2S/c1-9-11(13)3-2-4-12(9)14-10-5-7-17(15,16)8-6-10/h2-4,10,14H,5-8H2,1H3
InChIKeyQVUJTINISXBPNJ-UHFFFAOYSA-N
MW273.78 g/mol
LogP2.64
Rot. Bonds2

About N-(3-chloro-2-methylphenyl)-1,1-dioxothian-4-amine

N-(3-chloro-2-methylphenyl)-1,1-dioxothian-4-amine (PubChem CID 43511461) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-1,1-dioxothian-4-amine
PubChem CID43511461
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC NameN-(3-chloro-2-methylphenyl)-1,1-dioxothian-4-amine
SMILESCc1c(Cl)cccc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H16ClNO2S/c1-9-11(13)3-2-4-12(9)14-10-5-7-17(15,16)8-6-10/h2-4,10,14H,5-8H2,1H3
InChIKeyQVUJTINISXBPNJ-UHFFFAOYSA-N
XLogP2.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chlorophenyl)-1,1-dioxothian-4-amine
CID 43511535
3-chloro-N-cyclohexyl-2-methylaniline
CID 29276475
N-(3-chloro-2-fluorophenyl)-1,1-dioxothiolan-3-amine
CID 43123013
4-N-(3-chloro-2-methylphenyl)-2-N-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-2,4-diamine
CID 112921852
N-(3-chloro-2-methylphenyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 43758617
N-(3-chloro-2-methylphenyl)-4-propylcycloheptan-1-amine
CID 65087052
1-butan-2-yl-N-(3-chloro-2-methylphenyl)piperidin-4-amine
CID 3902655
2-amino-3-[(1,1-dioxothian-4-yl)amino]benzamide
CID 115544921
N-(3-chloro-2-methylphenyl)-1-(3-methylbut-2-enyl)piperidin-4-amine
CID 43758624
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)amino]prop-2-enamide
CID 108823711
3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 9053108
N-(3-chloro-2-methylphenyl)-1-pyridin-2-ylpiperidin-4-amine
CID 43758553

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-1,1-dioxothian-4-amine?
The IUPAC name of N-(3-chloro-2-methylphenyl)-1,1-dioxothian-4-amine (CID 43511461) is N-(3-chloro-2-methylphenyl)-1,1-dioxothian-4-amine.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-1,1-dioxothian-4-amine?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-1,1-dioxothian-4-amine is Cc1c(Cl)cccc1NC1CCS(=O)(=O)CC1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-1,1-dioxothian-4-amine?
The InChIKey is QVUJTINISXBPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c1-9-11(13)3-2-4-12(9)14-10-5-7-17(15,16)8-6-10/h2-4,10,14H,5-8H2,1H3.
What are the key properties of N-(3-chloro-2-methylphenyl)-1,1-dioxothian-4-amine?
N-(3-chloro-2-methylphenyl)-1,1-dioxothian-4-amine has a molecular weight of 273.78 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-1,1-dioxothian-4-amine is sourced from PubChem (CID 43511461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).