N-[(2-chloro-4-nitrophenyl)methyl]-1-oxothian-4-amine

C12H15ClN2O3S — CID 104665786

IUPACN-[(2-chloro-4-nitrophenyl)methyl]-1-oxothian-4-amine
SMILESO=[N+]([O-])c1ccc(CNC2CCS(=O)CC2)c(Cl)c1
InChIInChI=1S/C12H15ClN2O3S/c13-12-7-11(15(16)17)2-1-9(12)8-14-10-3-5-19(18)6-4-10/h1-2,7,10,14H,3-6,8H2
InChIKeyMMNDNQVXGXAMMH-UHFFFAOYSA-N
MW302.78 g/mol
LogP2.25
Rot. Bonds4

About N-[(2-chloro-4-nitrophenyl)methyl]-1-oxothian-4-amine

N-[(2-chloro-4-nitrophenyl)methyl]-1-oxothian-4-amine (PubChem CID 104665786) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is N-[(2-chloro-4-nitrophenyl)methyl]-1-oxothian-4-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-nitrophenyl)methyl]-1-oxothian-4-amine
PubChem CID104665786
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC NameN-[(2-chloro-4-nitrophenyl)methyl]-1-oxothian-4-amine
SMILESO=[N+]([O-])c1ccc(CNC2CCS(=O)CC2)c(Cl)c1
InChIInChI=1S/C12H15ClN2O3S/c13-12-7-11(15(16)17)2-1-9(12)8-14-10-3-5-19(18)6-4-10/h1-2,7,10,14H,3-6,8H2
InChIKeyMMNDNQVXGXAMMH-UHFFFAOYSA-N
XLogP2.25
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2-chloro-4-nitrophenyl)methyl]-1-oxothian-4-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-[(2-chloro-4-nitrophenyl)methyl]oxolan-3-amine
CID 80713830
N-[(2-chloro-4-nitrophenyl)methyl]-3,5-dimethylcyclohexan-1-amine
CID 64733850
N-[(2-chloro-5-nitrophenyl)methyl]cyclobutanamine
CID 62415324
N-[(4-bromo-2-nitrophenyl)methyl]-1-oxothian-4-amine
CID 114381535
N-[(2,4-dinitrophenyl)methyl]cyclohexanamine
CID 66223052
1-(2-chloro-4-nitrophenyl)-N-methoxymethanamine
CID 64973951
2-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 64911603
4-[(2-chloro-5-nitrophenyl)methylamino]cyclohexane-1-carboxamide
CID 43748824
N-[(2,4-difluorophenyl)methyl]-1-oxothian-4-amine
CID 55048533
1-(2-chloro-4-nitrophenyl)-N-ethoxymethanamine
CID 64974333
1-[(2-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-3-amine
CID 62546893
N-[(2-chloro-4-nitrophenyl)methyl]-2,6-dimethylaniline
CID 62332093

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-nitrophenyl)methyl]-1-oxothian-4-amine?
The IUPAC name of N-[(2-chloro-4-nitrophenyl)methyl]-1-oxothian-4-amine (CID 104665786) is N-[(2-chloro-4-nitrophenyl)methyl]-1-oxothian-4-amine.
What is the SMILES notation for N-[(2-chloro-4-nitrophenyl)methyl]-1-oxothian-4-amine?
The canonical SMILES for N-[(2-chloro-4-nitrophenyl)methyl]-1-oxothian-4-amine is O=[N+]([O-])c1ccc(CNC2CCS(=O)CC2)c(Cl)c1.
What is the InChIKey of N-[(2-chloro-4-nitrophenyl)methyl]-1-oxothian-4-amine?
The InChIKey is MMNDNQVXGXAMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c13-12-7-11(15(16)17)2-1-9(12)8-14-10-3-5-19(18)6-4-10/h1-2,7,10,14H,3-6,8H2.
What are the key properties of N-[(2-chloro-4-nitrophenyl)methyl]-1-oxothian-4-amine?
N-[(2-chloro-4-nitrophenyl)methyl]-1-oxothian-4-amine has a molecular weight of 302.78 g/mol, XLogP of 2.25, 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-nitrophenyl)methyl]-1-oxothian-4-amine is sourced from PubChem (CID 104665786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).