N-[(2,5-dimethoxyphenyl)methyl]-1,1-dioxothian-3-amine

C14H21NO4S — CID 63924086

IUPACN-[(2,5-dimethoxyphenyl)methyl]-1,1-dioxothian-3-amine
SMILESCOc1ccc(OC)c(CNC2CCCS(=O)(=O)C2)c1
InChIInChI=1S/C14H21NO4S/c1-18-13-5-6-14(19-2)11(8-13)9-15-12-4-3-7-20(16,17)10-12/h5-6,8,12,15H,3-4,7,9-10H2,1-2H3
InChIKeyHGOMOYUHSHAOCM-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.37
Rot. Bonds5

About N-[(2,5-dimethoxyphenyl)methyl]-1,1-dioxothian-3-amine

N-[(2,5-dimethoxyphenyl)methyl]-1,1-dioxothian-3-amine (PubChem CID 63924086) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-1,1-dioxothian-3-amine
PubChem CID63924086
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-1,1-dioxothian-3-amine
SMILESCOc1ccc(OC)c(CNC2CCCS(=O)(=O)C2)c1
InChIInChI=1S/C14H21NO4S/c1-18-13-5-6-14(19-2)11(8-13)9-15-12-4-3-7-20(16,17)10-12/h5-6,8,12,15H,3-4,7,9-10H2,1-2H3
InChIKeyHGOMOYUHSHAOCM-UHFFFAOYSA-N
XLogP1.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-chloro-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63922112
N-[(5-bromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924079
N-[(2,4-dimethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 43177543
N-[(2,5-dimethoxyphenyl)methyl]cyclopentanamine
CID 792687
N-[(2,5-dimethoxyphenyl)methyl]cyclopropanamine;hydrochloride
CID 167726962
N-[(2,5-dimethoxyphenyl)methyl]-3-methylcyclohexan-1-amine
CID 43244054
N-[(2,5-dimethoxyphenyl)methyl]thian-4-amine
CID 115578053
1-(2,5-dimethoxyphenyl)-3-(1,1-dioxothian-3-yl)urea
CID 56795391
N-[(2,5-dimethoxyphenyl)methyl]-3-methylcyclopentan-1-amine
CID 115651792
(3R)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 2449451
N-[2-(3-methoxyphenyl)ethyl]-1,1-dioxothian-3-amine
CID 103913830
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63922914

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-1,1-dioxothian-3-amine (CID 63924086) is N-[(2,5-dimethoxyphenyl)methyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-1,1-dioxothian-3-amine is COc1ccc(OC)c(CNC2CCCS(=O)(=O)C2)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-1,1-dioxothian-3-amine?
The InChIKey is HGOMOYUHSHAOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-18-13-5-6-14(19-2)11(8-13)9-15-12-4-3-7-20(16,17)10-12/h5-6,8,12,15H,3-4,7,9-10H2,1-2H3.
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-1,1-dioxothian-3-amine?
N-[(2,5-dimethoxyphenyl)methyl]-1,1-dioxothian-3-amine has a molecular weight of 299.39 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 63924086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).