N-(2-chloro-4,5-dimethoxyphenyl)-2-methylthian-3-amine

C14H20ClNO2S — CID 79957831

IUPACN-(2-chloro-4,5-dimethoxyphenyl)-2-methylthian-3-amine
SMILESCOc1cc(Cl)c(NC2CCCSC2C)cc1OC
InChIInChI=1S/C14H20ClNO2S/c1-9-11(5-4-6-19-9)16-12-8-14(18-3)13(17-2)7-10(12)15/h7-9,11,16H,4-6H2,1-3H3
InChIKeyHAICZUYZJUOQMK-UHFFFAOYSA-N
MW301.84 g/mol
LogP4.05
Rot. Bonds4

About N-(2-chloro-4,5-dimethoxyphenyl)-2-methylthian-3-amine

N-(2-chloro-4,5-dimethoxyphenyl)-2-methylthian-3-amine (PubChem CID 79957831) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is N-(2-chloro-4,5-dimethoxyphenyl)-2-methylthian-3-amine.

Molecular Properties

Compound NameN-(2-chloro-4,5-dimethoxyphenyl)-2-methylthian-3-amine
PubChem CID79957831
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC NameN-(2-chloro-4,5-dimethoxyphenyl)-2-methylthian-3-amine
SMILESCOc1cc(Cl)c(NC2CCCSC2C)cc1OC
InChIInChI=1S/C14H20ClNO2S/c1-9-11(5-4-6-19-9)16-12-8-14(18-3)13(17-2)7-10(12)15/h7-9,11,16H,4-6H2,1-3H3
InChIKeyHAICZUYZJUOQMK-UHFFFAOYSA-N
XLogP4.05
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,5-dimethoxyphenyl)-2-methylthian-3-amine?
The IUPAC name of N-(2-chloro-4,5-dimethoxyphenyl)-2-methylthian-3-amine (CID 79957831) is N-(2-chloro-4,5-dimethoxyphenyl)-2-methylthian-3-amine.
What is the SMILES notation for N-(2-chloro-4,5-dimethoxyphenyl)-2-methylthian-3-amine?
The canonical SMILES for N-(2-chloro-4,5-dimethoxyphenyl)-2-methylthian-3-amine is COc1cc(Cl)c(NC2CCCSC2C)cc1OC.
What is the InChIKey of N-(2-chloro-4,5-dimethoxyphenyl)-2-methylthian-3-amine?
The InChIKey is HAICZUYZJUOQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2S/c1-9-11(5-4-6-19-9)16-12-8-14(18-3)13(17-2)7-10(12)15/h7-9,11,16H,4-6H2,1-3H3.
What are the key properties of N-(2-chloro-4,5-dimethoxyphenyl)-2-methylthian-3-amine?
N-(2-chloro-4,5-dimethoxyphenyl)-2-methylthian-3-amine has a molecular weight of 301.84 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,5-dimethoxyphenyl)-2-methylthian-3-amine is sourced from PubChem (CID 79957831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).