bis(carbamothioic S-acid);bis(2-methylpropane);propane

C13H34N2O2S2 — CID 173455372

IUPACbis(carbamothioic S-acid);bis(2-methylpropane);propane
SMILESCC(C)C.CC(C)C.CCC.NC(=O)S.NC(=O)S
InChIInChI=1S/2C4H10.C3H8.2CH3NOS/c2*1-4(2)3;1-3-2;2*2-1(3)4/h2*4H,1-3H3;3H2,1-2H3;2*(H3,2,3,4)
InChIKeyHUINDLUVRFPHJC-UHFFFAOYSA-N
MW314.56 g/mol
LogP4.73
Rot. Bonds

About bis(carbamothioic S-acid);bis(2-methylpropane);propane

bis(carbamothioic S-acid);bis(2-methylpropane);propane (PubChem CID 173455372) has the molecular formula C13H34N2O2S2 and a molecular weight of 314.56 g/mol. Its IUPAC name is bis(carbamothioic S-acid);bis(2-methylpropane);propane.

Molecular Properties

Compound Namebis(carbamothioic S-acid);bis(2-methylpropane);propane
PubChem CID173455372
Molecular FormulaC13H34N2O2S2
Molecular Weight314.56 g/mol
Exact Mass314.21
IUPAC Namebis(carbamothioic S-acid);bis(2-methylpropane);propane
SMILESCC(C)C.CC(C)C.CCC.NC(=O)S.NC(=O)S
InChIInChI=1S/2C4H10.C3H8.2CH3NOS/c2*1-4(2)3;1-3-2;2*2-1(3)4/h2*4H,1-3H3;3H2,1-2H3;2*(H3,2,3,4)
InChIKeyHUINDLUVRFPHJC-UHFFFAOYSA-N
XLogP4.73
TPSA86.18 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.56
LogP ≤ 54.73
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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Frequently Asked Questions

What is the IUPAC name of bis(carbamothioic S-acid);bis(2-methylpropane);propane?
The IUPAC name of bis(carbamothioic S-acid);bis(2-methylpropane);propane (CID 173455372) is bis(carbamothioic S-acid);bis(2-methylpropane);propane.
What is the SMILES notation for bis(carbamothioic S-acid);bis(2-methylpropane);propane?
The canonical SMILES for bis(carbamothioic S-acid);bis(2-methylpropane);propane is CC(C)C.CC(C)C.CCC.NC(=O)S.NC(=O)S.
What is the InChIKey of bis(carbamothioic S-acid);bis(2-methylpropane);propane?
The InChIKey is HUINDLUVRFPHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H10.C3H8.2CH3NOS/c2*1-4(2)3;1-3-2;2*2-1(3)4/h2*4H,1-3H3;3H2,1-2H3;2*(H3,2,3,4).
What are the key properties of bis(carbamothioic S-acid);bis(2-methylpropane);propane?
bis(carbamothioic S-acid);bis(2-methylpropane);propane has a molecular weight of 314.56 g/mol, XLogP of 4.73, 0 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbamothioic S-acid);bis(2-methylpropane);propane is sourced from PubChem (CID 173455372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).