2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine

C14H23N3O2S2 — CID 64977204

IUPAC2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
SMILESCCNC1CCCc2sc(N(C)C3CCS(=O)(=O)C3)nc21
InChIInChI=1S/C14H23N3O2S2/c1-3-15-11-5-4-6-12-13(11)16-14(20-12)17(2)10-7-8-21(18,19)9-10/h10-11,15H,3-9H2,1-2H3
InChIKeyQEOKFSGCUGJNJN-UHFFFAOYSA-N
MW329.49 g/mol
LogP1.75
Rot. Bonds4

About 2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine

2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine (PubChem CID 64977204) has the molecular formula C14H23N3O2S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is 2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
PubChem CID64977204
Molecular FormulaC14H23N3O2S2
Molecular Weight329.49 g/mol
Exact Mass329.12
IUPAC Name2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
SMILESCCNC1CCCc2sc(N(C)C3CCS(=O)(=O)C3)nc21
InChIInChI=1S/C14H23N3O2S2/c1-3-15-11-5-4-6-12-13(11)16-14(20-12)17(2)10-7-8-21(18,19)9-10/h10-11,15H,3-9H2,1-2H3
InChIKeyQEOKFSGCUGJNJN-UHFFFAOYSA-N
XLogP1.75
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine with MolForge

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Related Compounds

4-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-5-(ethylaminomethyl)-N-methyl-1,3-thiazol-2-amine
CID 63917935
2-N-methyl-2-N-(oxan-4-yl)-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
CID 64977333
2-N-(4-ethylcyclohexyl)-2-N,4-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
CID 64977177
4-N-ethyl-2-N-methyl-2-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
CID 64977109
2-tert-butyl-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64976182
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-propyl-1,3-thiazol-5-yl]methanol
CID 55117241
2-N-butan-2-yl-2-N-butyl-4-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
CID 64977166
2-N,4-N-diethyl-2-N-(1-methoxypropan-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
CID 64977301
2-N-[(5-chlorothiophen-2-yl)methyl]-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
CID 64977361
2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 62765116
2-N-methyl-2-N-pentyl-4-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
CID 64976809
4-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-thiazole-5-carbaldehyde
CID 80687059

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine (CID 64977204) is 2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine.
What is the SMILES notation for 2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The canonical SMILES for 2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine is CCNC1CCCc2sc(N(C)C3CCS(=O)(=O)C3)nc21.
What is the InChIKey of 2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The InChIKey is QEOKFSGCUGJNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S2/c1-3-15-11-5-4-6-12-13(11)16-14(20-12)17(2)10-7-8-21(18,19)9-10/h10-11,15H,3-9H2,1-2H3.
What are the key properties of 2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine has a molecular weight of 329.49 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine is sourced from PubChem (CID 64977204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).