but-1-ene;bis(carbamothioic S-acid)

C6H14N2O2S2 — CID 87966489

IUPACbut-1-ene;bis(carbamothioic S-acid)
SMILESC=CCC.NC(=O)S.NC(=O)S
InChIInChI=1S/C4H8.2CH3NOS/c1-3-4-2;2*2-1(3)4/h3H,1,4H2,2H3;2*(H3,2,3,4)
InChIKeyHWJSLTQVNUHLPN-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.57
Rot. Bonds1

About but-1-ene;bis(carbamothioic S-acid)

but-1-ene;bis(carbamothioic S-acid) (PubChem CID 87966489) has the molecular formula C6H14N2O2S2 and a molecular weight of 210.32 g/mol. Its IUPAC name is but-1-ene;bis(carbamothioic S-acid).

Molecular Properties

Compound Namebut-1-ene;bis(carbamothioic S-acid)
PubChem CID87966489
Molecular FormulaC6H14N2O2S2
Molecular Weight210.32 g/mol
Exact Mass210.05
IUPAC Namebut-1-ene;bis(carbamothioic S-acid)
SMILESC=CCC.NC(=O)S.NC(=O)S
InChIInChI=1S/C4H8.2CH3NOS/c1-3-4-2;2*2-1(3)4/h3H,1,4H2,2H3;2*(H3,2,3,4)
InChIKeyHWJSLTQVNUHLPN-UHFFFAOYSA-N
XLogP1.57
TPSA86.18 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 but-1-ene;bis(carbamothioic S-acid)?
The IUPAC name of but-1-ene;bis(carbamothioic S-acid) (CID 87966489) is but-1-ene;bis(carbamothioic S-acid).
What is the SMILES notation for but-1-ene;bis(carbamothioic S-acid)?
The canonical SMILES for but-1-ene;bis(carbamothioic S-acid) is C=CCC.NC(=O)S.NC(=O)S.
What is the InChIKey of but-1-ene;bis(carbamothioic S-acid)?
The InChIKey is HWJSLTQVNUHLPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8.2CH3NOS/c1-3-4-2;2*2-1(3)4/h3H,1,4H2,2H3;2*(H3,2,3,4).
What are the key properties of but-1-ene;bis(carbamothioic S-acid)?
but-1-ene;bis(carbamothioic S-acid) has a molecular weight of 210.32 g/mol, XLogP of 1.57, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;bis(carbamothioic S-acid) is sourced from PubChem (CID 87966489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).