2-N-(1,1-dioxothiolan-3-yl)-4,5-dimethoxybenzene-1,2-diamine

C12H18N2O4S — CID 83001346

IUPAC2-N-(1,1-dioxothiolan-3-yl)-4,5-dimethoxybenzene-1,2-diamine
SMILESCOc1cc(N)c(NC2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C12H18N2O4S/c1-17-11-5-9(13)10(6-12(11)18-2)14-8-3-4-19(15,16)7-8/h5-6,8,14H,3-4,7,13H2,1-2H3
InChIKeyMQUITWZLUWMVPO-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.88
Rot. Bonds4

About 2-N-(1,1-dioxothiolan-3-yl)-4,5-dimethoxybenzene-1,2-diamine

2-N-(1,1-dioxothiolan-3-yl)-4,5-dimethoxybenzene-1,2-diamine (PubChem CID 83001346) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-N-(1,1-dioxothiolan-3-yl)-4,5-dimethoxybenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(1,1-dioxothiolan-3-yl)-4,5-dimethoxybenzene-1,2-diamine
PubChem CID83001346
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2-N-(1,1-dioxothiolan-3-yl)-4,5-dimethoxybenzene-1,2-diamine
SMILESCOc1cc(N)c(NC2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C12H18N2O4S/c1-17-11-5-9(13)10(6-12(11)18-2)14-8-3-4-19(15,16)7-8/h5-6,8,14H,3-4,7,13H2,1-2H3
InChIKeyMQUITWZLUWMVPO-UHFFFAOYSA-N
XLogP0.88
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-2-methoxybenzene-1,4-diamine
CID 55232141
4-chloro-1-N-(1,1-dioxothiolan-3-yl)benzene-1,2-diamine
CID 43115448
2-N-(1,1-dioxothian-3-yl)-4-ethoxy-5-fluorobenzene-1,2-diamine
CID 63923493
3-N-(1,1-dioxothiolan-3-yl)-5-methoxybenzene-1,3-diamine
CID 80721928
2-N-(1-cyclopropylpyrrolidin-3-yl)-4,5-dimethoxybenzene-1,2-diamine
CID 83001604
4,5-dimethoxy-2-N-(oxan-3-yl)benzene-1,2-diamine
CID 83001063
4-(2-amino-4,5-dimethoxyanilino)pyrrolidin-2-one
CID 114155142
1,1-dioxo-N-(2,4,5-trifluorophenyl)thiolan-3-amine
CID 55118632
3-[(1,1-dioxothian-3-yl)amino]-4-methoxybenzamide
CID 63922418
methyl 2-[(1,1-dioxothiolan-3-yl)amino]-4-fluorobenzoate
CID 63162524
4,5-dimethoxy-2-N-(oxolan-2-yl)benzene-1,2-diamine
CID 13000218
methyl 3-[(1,1-dioxothiolan-3-yl)amino]-4-methylbenzoate
CID 60708633

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-4,5-dimethoxybenzene-1,2-diamine?
The IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-4,5-dimethoxybenzene-1,2-diamine (CID 83001346) is 2-N-(1,1-dioxothiolan-3-yl)-4,5-dimethoxybenzene-1,2-diamine.
What is the SMILES notation for 2-N-(1,1-dioxothiolan-3-yl)-4,5-dimethoxybenzene-1,2-diamine?
The canonical SMILES for 2-N-(1,1-dioxothiolan-3-yl)-4,5-dimethoxybenzene-1,2-diamine is COc1cc(N)c(NC2CCS(=O)(=O)C2)cc1OC.
What is the InChIKey of 2-N-(1,1-dioxothiolan-3-yl)-4,5-dimethoxybenzene-1,2-diamine?
The InChIKey is MQUITWZLUWMVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-17-11-5-9(13)10(6-12(11)18-2)14-8-3-4-19(15,16)7-8/h5-6,8,14H,3-4,7,13H2,1-2H3.
What are the key properties of 2-N-(1,1-dioxothiolan-3-yl)-4,5-dimethoxybenzene-1,2-diamine?
2-N-(1,1-dioxothiolan-3-yl)-4,5-dimethoxybenzene-1,2-diamine has a molecular weight of 286.35 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,1-dioxothiolan-3-yl)-4,5-dimethoxybenzene-1,2-diamine is sourced from PubChem (CID 83001346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).