[5-(dimethylamino)-3-(N-methylanilino)-1λ4,2-dithia-4-azacyclopenta-3,5-dien-1-yl] perchlorate

C11H14ClN3O4S2 — CID 134909909

IUPAC[5-(dimethylamino)-3-(N-methylanilino)-1λ4,2-dithia-4-azacyclopenta-3,5-dien-1-yl] perchlorate
SMILESCN(C)C1=S(O[Cl+3]([O-])([O-])[O-])SC(N(C)c2ccccc2)=N1
InChIInChI=1S/C11H14ClN3O4S2/c1-14(2)11-13-10(20-21(11)19-12(16,17)18)15(3)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyPZEQKNYSDXOFRM-UHFFFAOYSA-N
MW351.84 g/mol
LogP-1.11
Rot. Bonds3

About [5-(dimethylamino)-3-(N-methylanilino)-1λ4,2-dithia-4-azacyclopenta-3,5-dien-1-yl] perchlorate

[5-(dimethylamino)-3-(N-methylanilino)-1λ4,2-dithia-4-azacyclopenta-3,5-dien-1-yl] perchlorate (PubChem CID 134909909) has the molecular formula C11H14ClN3O4S2 and a molecular weight of 351.84 g/mol. Its IUPAC name is [5-(dimethylamino)-3-(N-methylanilino)-1λ4,2-dithia-4-azacyclopenta-3,5-dien-1-yl] perchlorate.

Molecular Properties

Compound Name[5-(dimethylamino)-3-(N-methylanilino)-1λ4,2-dithia-4-azacyclopenta-3,5-dien-1-yl] perchlorate
PubChem CID134909909
Molecular FormulaC11H14ClN3O4S2
Molecular Weight351.84 g/mol
Exact Mass351.01
IUPAC Name[5-(dimethylamino)-3-(N-methylanilino)-1λ4,2-dithia-4-azacyclopenta-3,5-dien-1-yl] perchlorate
SMILESCN(C)C1=S(O[Cl+3]([O-])([O-])[O-])SC(N(C)c2ccccc2)=N1
InChIInChI=1S/C11H14ClN3O4S2/c1-14(2)11-13-10(20-21(11)19-12(16,17)18)15(3)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyPZEQKNYSDXOFRM-UHFFFAOYSA-N
XLogP-1.11
TPSA97.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 5-1.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-N-benzyl-1-chloro-5-N,5-N-dimethyl-3-N-phenyl-1λ4,2-dithia-4-azacyclopenta-3,5-diene-3,5-diamine
CID 134909802
N,4,4-trimethyl-5-methylidene-N-phenyl-1,3-thiazol-2-amine
CID 13161609
ethane;bis(N-methyl-N-phenylaniline)
CID 160716887
(5E)-5-benzylidene-2-(N-methylanilino)-1,3-thiazol-4-one
CID 2249423
ethene;N-methyl-N-phenylaniline
CID 144541479
2-(N-methylanilino)-5,6-diphenyl-5,6-dihydro-1,3-thiazin-4-one
CID 3507548
N,N-dimethylaniline
CID 70392672
N,N-dimethylaniline;N-methyl-N-phenylaniline;naphthalene
CID 161221550
6-hydrazinyl-2-N,4-N,4-N-trimethyl-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 80927617
N,N-dimethylaniline;hydron
CID 174471199
N,N-dimethylaniline;mercury
CID 158660084
N,N-dimethylaniline;hydrofluoride
CID 160775229

Frequently Asked Questions

What is the IUPAC name of [5-(dimethylamino)-3-(N-methylanilino)-1λ4,2-dithia-4-azacyclopenta-3,5-dien-1-yl] perchlorate?
The IUPAC name of [5-(dimethylamino)-3-(N-methylanilino)-1λ4,2-dithia-4-azacyclopenta-3,5-dien-1-yl] perchlorate (CID 134909909) is [5-(dimethylamino)-3-(N-methylanilino)-1λ4,2-dithia-4-azacyclopenta-3,5-dien-1-yl] perchlorate.
What is the SMILES notation for [5-(dimethylamino)-3-(N-methylanilino)-1λ4,2-dithia-4-azacyclopenta-3,5-dien-1-yl] perchlorate?
The canonical SMILES for [5-(dimethylamino)-3-(N-methylanilino)-1λ4,2-dithia-4-azacyclopenta-3,5-dien-1-yl] perchlorate is CN(C)C1=S(O[Cl+3]([O-])([O-])[O-])SC(N(C)c2ccccc2)=N1.
What is the InChIKey of [5-(dimethylamino)-3-(N-methylanilino)-1λ4,2-dithia-4-azacyclopenta-3,5-dien-1-yl] perchlorate?
The InChIKey is PZEQKNYSDXOFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O4S2/c1-14(2)11-13-10(20-21(11)19-12(16,17)18)15(3)9-7-5-4-6-8-9/h4-8H,1-3H3.
What are the key properties of [5-(dimethylamino)-3-(N-methylanilino)-1λ4,2-dithia-4-azacyclopenta-3,5-dien-1-yl] perchlorate?
[5-(dimethylamino)-3-(N-methylanilino)-1λ4,2-dithia-4-azacyclopenta-3,5-dien-1-yl] perchlorate has a molecular weight of 351.84 g/mol, XLogP of -1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylamino)-3-(N-methylanilino)-1λ4,2-dithia-4-azacyclopenta-3,5-dien-1-yl] perchlorate is sourced from PubChem (CID 134909909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).