bis(carbamothioic S-acid);methanethiol

C4H14N2O2S4 — CID 173288560

IUPACbis(carbamothioic S-acid);methanethiol
SMILESCS.CS.NC(=O)S.NC(=O)S
InChIInChI=1S/2CH3NOS.2CH4S/c2*2-1(3)4;2*1-2/h2*(H3,2,3,4);2*2H,1H3
InChIKeyIJOPMHGHXYVPSV-UHFFFAOYSA-N
MW250.44 g/mol
LogP1.08
Rot. Bonds

About bis(carbamothioic S-acid);methanethiol

bis(carbamothioic S-acid);methanethiol (PubChem CID 173288560) has the molecular formula C4H14N2O2S4 and a molecular weight of 250.44 g/mol. Its IUPAC name is bis(carbamothioic S-acid);methanethiol.

Molecular Properties

Compound Namebis(carbamothioic S-acid);methanethiol
PubChem CID173288560
Molecular FormulaC4H14N2O2S4
Molecular Weight250.44 g/mol
Exact Mass249.99
IUPAC Namebis(carbamothioic S-acid);methanethiol
SMILESCS.CS.NC(=O)S.NC(=O)S
InChIInChI=1S/2CH3NOS.2CH4S/c2*2-1(3)4;2*1-2/h2*(H3,2,3,4);2*2H,1H3
InChIKeyIJOPMHGHXYVPSV-UHFFFAOYSA-N
XLogP1.08
TPSA86.18 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.44
LogP ≤ 51.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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);methanethiol?
The IUPAC name of bis(carbamothioic S-acid);methanethiol (CID 173288560) is bis(carbamothioic S-acid);methanethiol.
What is the SMILES notation for bis(carbamothioic S-acid);methanethiol?
The canonical SMILES for bis(carbamothioic S-acid);methanethiol is CS.CS.NC(=O)S.NC(=O)S.
What is the InChIKey of bis(carbamothioic S-acid);methanethiol?
The InChIKey is IJOPMHGHXYVPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/2CH3NOS.2CH4S/c2*2-1(3)4;2*1-2/h2*(H3,2,3,4);2*2H,1H3.
What are the key properties of bis(carbamothioic S-acid);methanethiol?
bis(carbamothioic S-acid);methanethiol has a molecular weight of 250.44 g/mol, XLogP of 1.08, 0 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbamothioic S-acid);methanethiol is sourced from PubChem (CID 173288560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).