S-[3-amino-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;S-[3-carbamoyl-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;methane

C26H38N6O5S4 — CID 158698773

IUPACS-[3-amino-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;S-[3-carbamoyl-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;methane
SMILESC.CN(C)C(=O)Sc1cc(N)cc(SC(=O)N(C)C)c1.CN(C)C(=O)Sc1cc(SC(=O)N(C)C)cc(C(N)=O)c1
InChIInChI=1S/C13H17N3O3S2.C12H17N3O2S2.CH4/c1-15(2)12(18)20-9-5-8(11(14)17)6-10(7-9)21-13(19)16(3)4;1-14(2)11(16)18-9-5-8(13)6-10(7-9)19-12(17)15(3)4;/h5-7H,1-4H3,(H2,14,17);5-7H,13H2,1-4H3;1H4
InChIKeyIHGQEOMMJGAJCY-UHFFFAOYSA-N
MW642.90 g/mol
LogP5.79
Rot. Bonds5

About S-[3-amino-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;S-[3-carbamoyl-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;methane

S-[3-amino-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;S-[3-carbamoyl-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;methane (PubChem CID 158698773) has the molecular formula C26H38N6O5S4 and a molecular weight of 642.90 g/mol. Its IUPAC name is S-[3-amino-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;S-[3-carbamoyl-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;methane.

Molecular Properties

Compound NameS-[3-amino-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;S-[3-carbamoyl-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;methane
PubChem CID158698773
Molecular FormulaC26H38N6O5S4
Molecular Weight642.90 g/mol
Exact Mass642.18
IUPAC NameS-[3-amino-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;S-[3-carbamoyl-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;methane
SMILESC.CN(C)C(=O)Sc1cc(N)cc(SC(=O)N(C)C)c1.CN(C)C(=O)Sc1cc(SC(=O)N(C)C)cc(C(N)=O)c1
InChIInChI=1S/C13H17N3O3S2.C12H17N3O2S2.CH4/c1-15(2)12(18)20-9-5-8(11(14)17)6-10(7-9)21-13(19)16(3)4;1-14(2)11(16)18-9-5-8(13)6-10(7-9)19-12(17)15(3)4;/h5-7H,1-4H3,(H2,14,17);5-7H,13H2,1-4H3;1H4
InChIKeyIHGQEOMMJGAJCY-UHFFFAOYSA-N
XLogP5.79
TPSA150.35 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.90
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[3-amino-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;S-[3-carbamoyl-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;methane with MolForge

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Related Compounds

S-(5-carbamoyl-2-methylphenyl) N,N-dimethylcarbamothioate
CID 20800496
3-(dimethylcarbamoylsulfanyl)-5-methoxybenzoic acid
CID 150227287
methyl 3-(dimethylcarbamothioyloxy)-5-(dimethylcarbamoylsulfanyl)benzoate
CID 169318291
azanium 3-amino-5-carbamoylbenzoate
CID 135371031
3,5-bis[(dimethylamino)methyl]benzamide
CID 101488535
S-(4-bromo-3-methylphenyl) N,N-dimethylcarbamothioate
CID 86620291
1-(3-amino-5-methylsulfanylphenyl)propan-1-one
CID 131194880
methyl 3,5-bis[[3,5-bis[[3,5-bis[[4-(dimethylcarbamoylsulfanyl)phenyl]methylsulfanyl]phenyl]methylsulfanyl]phenyl]methylsulfanyl]benzoate
CID 58925292
3-amino-5-(methylideneamino)benzamide
CID 163443959
4-aminobenzamide;methanol
CID 144801245
3-(fluoromethyl)-5-methylsulfanylbenzamide
CID 163802230
3,5-diamino-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 112656301

Frequently Asked Questions

What is the IUPAC name of S-[3-amino-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;S-[3-carbamoyl-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;methane?
The IUPAC name of S-[3-amino-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;S-[3-carbamoyl-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;methane (CID 158698773) is S-[3-amino-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;S-[3-carbamoyl-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;methane.
What is the SMILES notation for S-[3-amino-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;S-[3-carbamoyl-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;methane?
The canonical SMILES for S-[3-amino-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;S-[3-carbamoyl-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;methane is C.CN(C)C(=O)Sc1cc(N)cc(SC(=O)N(C)C)c1.CN(C)C(=O)Sc1cc(SC(=O)N(C)C)cc(C(N)=O)c1.
What is the InChIKey of S-[3-amino-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;S-[3-carbamoyl-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;methane?
The InChIKey is IHGQEOMMJGAJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S2.C12H17N3O2S2.CH4/c1-15(2)12(18)20-9-5-8(11(14)17)6-10(7-9)21-13(19)16(3)4;1-14(2)11(16)18-9-5-8(13)6-10(7-9)19-12(17)15(3)4;/h5-7H,1-4H3,(H2,14,17);5-7H,13H2,1-4H3;1H4.
What are the key properties of S-[3-amino-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;S-[3-carbamoyl-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;methane?
S-[3-amino-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;S-[3-carbamoyl-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;methane has a molecular weight of 642.90 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-amino-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;S-[3-carbamoyl-5-(dimethylcarbamoylsulfanyl)phenyl] N,N-dimethylcarbamothioate;methane is sourced from PubChem (CID 158698773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).