N-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-3-amine

C13H18N2O5S — CID 81144605

IUPACN-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-3-amine
SMILESCOc1cc(CNC2CCCS(=O)(=O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5S/c1-20-13-6-10(5-12(7-13)15(16)17)8-14-11-3-2-4-21(18,19)9-11/h5-7,11,14H,2-4,8-9H2,1H3
InChIKeyKKLPBCOTPAFFFS-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.27
Rot. Bonds5

About N-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-3-amine

N-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-3-amine (PubChem CID 81144605) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is N-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-3-amine
PubChem CID81144605
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC NameN-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-3-amine
SMILESCOc1cc(CNC2CCCS(=O)(=O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5S/c1-20-13-6-10(5-12(7-13)15(16)17)8-14-11-3-2-4-21(18,19)9-11/h5-7,11,14H,2-4,8-9H2,1H3
InChIKeyKKLPBCOTPAFFFS-UHFFFAOYSA-N
XLogP1.27
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-methoxy-5-nitrophenyl)methyl]oxan-3-amine
CID 81154406
N-[(3-ethoxy-5-nitrophenyl)methyl]cyclopropanamine
CID 69079422
2-methoxy-N-[(3-methoxy-5-nitrophenyl)methyl]cyclopentan-1-amine
CID 81154770
N-[(3-methoxy-5-nitrophenyl)methyl]-2,3-dimethylcyclopentan-1-amine
CID 81155477
N-[(2,5-dimethoxyphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924086
N-[(3,5-difluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115767964
N-[2-(4-nitrophenyl)ethyl]-1,1-dioxothian-3-amine
CID 63923818
(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-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924284
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1,1-dioxothian-3-amine
CID 103185688
N-[(3-methoxy-5-nitrophenyl)methyl]pyrrol-1-amine
CID 81155058

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-3-amine (CID 81144605) is N-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-3-amine is COc1cc(CNC2CCCS(=O)(=O)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-3-amine?
The InChIKey is KKLPBCOTPAFFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c1-20-13-6-10(5-12(7-13)15(16)17)8-14-11-3-2-4-21(18,19)9-11/h5-7,11,14H,2-4,8-9H2,1H3.
What are the key properties of N-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-3-amine?
N-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-3-amine has a molecular weight of 314.36 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 81144605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).