6-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2,3-diamine

C10H14ClN3O2S — CID 113316900

IUPAC6-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2,3-diamine
SMILESNc1ccc(Cl)nc1NCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H14ClN3O2S/c11-9-2-1-8(12)10(14-9)13-5-7-3-4-17(15,16)6-7/h1-2,7H,3-6,12H2,(H,13,14)
InChIKeyMTAIOEWIFBGUMZ-UHFFFAOYSA-N
MW275.76 g/mol
LogP1.16
Rot. Bonds3

About 6-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2,3-diamine

6-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2,3-diamine (PubChem CID 113316900) has the molecular formula C10H14ClN3O2S and a molecular weight of 275.76 g/mol. Its IUPAC name is 6-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2,3-diamine.

Molecular Properties

Compound Name6-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2,3-diamine
PubChem CID113316900
Molecular FormulaC10H14ClN3O2S
Molecular Weight275.76 g/mol
Exact Mass275.05
IUPAC Name6-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2,3-diamine
SMILESNc1ccc(Cl)nc1NCC1CCS(=O)(=O)C1
InChIInChI=1S/C10H14ClN3O2S/c11-9-2-1-8(12)10(14-9)13-5-7-3-4-17(15,16)6-7/h1-2,7H,3-6,12H2,(H,13,14)
InChIKeyMTAIOEWIFBGUMZ-UHFFFAOYSA-N
XLogP1.16
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-N-[(1,1-dioxothiolan-3-yl)methyl]-6-methoxypyridine-2,3-diamine
CID 113286528
6-chloro-2-N-[(1-methylpiperidin-4-yl)methyl]pyridine-2,3-diamine
CID 113316874
4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
CID 115468877
4-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylpyrimidine-2,4-diamine
CID 80822562
2,6-dichloro-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,4-diamine
CID 106890288
4-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]-1,2,5-thiadiazol-3-amine
CID 62131982
4-N-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine
CID 80822733
2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzamide
CID 62132713
2-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 103321434
5-chloro-6-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-3-carboxamide
CID 47292812
4-N-[(1,1-dioxothiolan-3-yl)methyl]quinazoline-4,6-diamine
CID 64588908
4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinylpyrimidine-2,4-diamine
CID 80908722

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2,3-diamine?
The IUPAC name of 6-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2,3-diamine (CID 113316900) is 6-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2,3-diamine.
What is the SMILES notation for 6-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2,3-diamine?
The canonical SMILES for 6-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2,3-diamine is Nc1ccc(Cl)nc1NCC1CCS(=O)(=O)C1.
What is the InChIKey of 6-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2,3-diamine?
The InChIKey is MTAIOEWIFBGUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O2S/c11-9-2-1-8(12)10(14-9)13-5-7-3-4-17(15,16)6-7/h1-2,7H,3-6,12H2,(H,13,14).
What are the key properties of 6-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2,3-diamine?
6-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2,3-diamine has a molecular weight of 275.76 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2,3-diamine is sourced from PubChem (CID 113316900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).