sodium;carbamothioic S-acid;hydride;methane;(4-methylphenyl)carbamothioic S-acid

C10H17N2NaO2S2 — CID 173334259

IUPACsodium;carbamothioic S-acid;hydride;methane;(4-methylphenyl)carbamothioic S-acid
SMILESC.Cc1ccc(NC(=O)S)cc1.NC(=O)S.[H-].[Na+]
InChIInChI=1S/C8H9NOS.CH3NOS.CH4.Na.H/c1-6-2-4-7(5-3-6)9-8(10)11;2-1(3)4;;;/h2-5H,1H3,(H2,9,10,11);(H3,2,3,4);1H4;;/q;;;+1;-1
InChIKeyBWCSMGHYPBVJPL-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.20
Rot. Bonds1

About sodium;carbamothioic S-acid;hydride;methane;(4-methylphenyl)carbamothioic S-acid

sodium;carbamothioic S-acid;hydride;methane;(4-methylphenyl)carbamothioic S-acid (PubChem CID 173334259) has the molecular formula C10H17N2NaO2S2 and a molecular weight of 284.38 g/mol. Its IUPAC name is sodium;carbamothioic S-acid;hydride;methane;(4-methylphenyl)carbamothioic S-acid.

Molecular Properties

Compound Namesodium;carbamothioic S-acid;hydride;methane;(4-methylphenyl)carbamothioic S-acid
PubChem CID173334259
Molecular FormulaC10H17N2NaO2S2
Molecular Weight284.38 g/mol
Exact Mass284.06
IUPAC Namesodium;carbamothioic S-acid;hydride;methane;(4-methylphenyl)carbamothioic S-acid
SMILESC.Cc1ccc(NC(=O)S)cc1.NC(=O)S.[H-].[Na+]
InChIInChI=1S/C8H9NOS.CH3NOS.CH4.Na.H/c1-6-2-4-7(5-3-6)9-8(10)11;2-1(3)4;;;/h2-5H,1H3,(H2,9,10,11);(H3,2,3,4);1H4;;/q;;;+1;-1
InChIKeyBWCSMGHYPBVJPL-UHFFFAOYSA-N
XLogP0.20
TPSA72.19 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methanamine;N-(4-methylphenyl)acetamide
CID 142152295
N-(4-methylphenyl)acetamide
CID 7684
bis(carbamothioic S-acid);methane;methanol;toluene
CID 173458221
1-(4-methylphenyl)-3-[(4-methylphenyl)carbamoylamino]urea
CID 54178073
amino N-(4-methylphenyl)carbamate
CID 22737872
(4-methoxyphenyl)carbamothioic S-acid
CID 12725828
carbamothioic S-acid;phenylcarbamothioic S-acid;propanenitrile
CID 146585965
phenylcarbamothioic S-acid;hydrofluoride
CID 175225521
4-carbamothioyl-N-(4-methylphenyl)benzamide
CID 24707290
(E)-1-N'-(4-methylphenyl)ethene-1,1,2-triamine
CID 142512509
ethane;ethyl N-(4-methylphenyl)carbamate
CID 143199598
(E)-2-cyano-N-(4-methylphenyl)-3-methylsulfanyl-3-sulfanylprop-2-enamide
CID 11522065

Frequently Asked Questions

What is the IUPAC name of sodium;carbamothioic S-acid;hydride;methane;(4-methylphenyl)carbamothioic S-acid?
The IUPAC name of sodium;carbamothioic S-acid;hydride;methane;(4-methylphenyl)carbamothioic S-acid (CID 173334259) is sodium;carbamothioic S-acid;hydride;methane;(4-methylphenyl)carbamothioic S-acid.
What is the SMILES notation for sodium;carbamothioic S-acid;hydride;methane;(4-methylphenyl)carbamothioic S-acid?
The canonical SMILES for sodium;carbamothioic S-acid;hydride;methane;(4-methylphenyl)carbamothioic S-acid is C.Cc1ccc(NC(=O)S)cc1.NC(=O)S.[H-].[Na+].
What is the InChIKey of sodium;carbamothioic S-acid;hydride;methane;(4-methylphenyl)carbamothioic S-acid?
The InChIKey is BWCSMGHYPBVJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NOS.CH3NOS.CH4.Na.H/c1-6-2-4-7(5-3-6)9-8(10)11;2-1(3)4;;;/h2-5H,1H3,(H2,9,10,11);(H3,2,3,4);1H4;;/q;;;+1;-1.
What are the key properties of sodium;carbamothioic S-acid;hydride;methane;(4-methylphenyl)carbamothioic S-acid?
sodium;carbamothioic S-acid;hydride;methane;(4-methylphenyl)carbamothioic S-acid has a molecular weight of 284.38 g/mol, XLogP of 0.20, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;carbamothioic S-acid;hydride;methane;(4-methylphenyl)carbamothioic S-acid is sourced from PubChem (CID 173334259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).