bis(carbamothioic S-acid);methane;methanol;toluene

C13H30N2O3S2 — CID 173458221

IUPACbis(carbamothioic S-acid);methane;methanol;toluene
SMILESC.C.C.CO.Cc1ccccc1.NC(=O)S.NC(=O)S
InChIInChI=1S/C7H8.2CH3NOS.CH4O.3CH4/c1-7-5-3-2-4-6-7;2*2-1(3)4;1-2;;;/h2-6H,1H3;2*(H3,2,3,4);2H,1H3;3*1H4
InChIKeyGLCWNTCTZARBKY-UHFFFAOYSA-N
MW326.53 g/mol
LogP3.50
Rot. Bonds

About bis(carbamothioic S-acid);methane;methanol;toluene

bis(carbamothioic S-acid);methane;methanol;toluene (PubChem CID 173458221) has the molecular formula C13H30N2O3S2 and a molecular weight of 326.53 g/mol. Its IUPAC name is bis(carbamothioic S-acid);methane;methanol;toluene.

Molecular Properties

Compound Namebis(carbamothioic S-acid);methane;methanol;toluene
PubChem CID173458221
Molecular FormulaC13H30N2O3S2
Molecular Weight326.53 g/mol
Exact Mass326.17
IUPAC Namebis(carbamothioic S-acid);methane;methanol;toluene
SMILESC.C.C.CO.Cc1ccccc1.NC(=O)S.NC(=O)S
InChIInChI=1S/C7H8.2CH3NOS.CH4O.3CH4/c1-7-5-3-2-4-6-7;2*2-1(3)4;1-2;;;/h2-6H,1H3;2*(H3,2,3,4);2H,1H3;3*1H4
InChIKeyGLCWNTCTZARBKY-UHFFFAOYSA-N
XLogP3.50
TPSA106.41 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.53
LogP ≤ 53.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(carbamothioic S-acid);methane;methanol;toluene?
The IUPAC name of bis(carbamothioic S-acid);methane;methanol;toluene (CID 173458221) is bis(carbamothioic S-acid);methane;methanol;toluene.
What is the SMILES notation for bis(carbamothioic S-acid);methane;methanol;toluene?
The canonical SMILES for bis(carbamothioic S-acid);methane;methanol;toluene is C.C.C.CO.Cc1ccccc1.NC(=O)S.NC(=O)S.
What is the InChIKey of bis(carbamothioic S-acid);methane;methanol;toluene?
The InChIKey is GLCWNTCTZARBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8.2CH3NOS.CH4O.3CH4/c1-7-5-3-2-4-6-7;2*2-1(3)4;1-2;;;/h2-6H,1H3;2*(H3,2,3,4);2H,1H3;3*1H4.
What are the key properties of bis(carbamothioic S-acid);methane;methanol;toluene?
bis(carbamothioic S-acid);methane;methanol;toluene has a molecular weight of 326.53 g/mol, XLogP of 3.50, 0 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbamothioic S-acid);methane;methanol;toluene is sourced from PubChem (CID 173458221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).