bis(prop-2-enyl)carbamothioic S-acid;carbamothioic S-acid

C8H14N2O2S2 — CID 87059651

IUPACbis(prop-2-enyl)carbamothioic S-acid;carbamothioic S-acid
SMILESC=CCN(CC=C)C(=O)S.NC(=O)S
InChIInChI=1S/C7H11NOS.CH3NOS/c1-3-5-8(6-4-2)7(9)10;2-1(3)4/h3-4H,1-2,5-6H2,(H,9,10);(H3,2,3,4)
InChIKeyBLFZMLFOZFIFHB-UHFFFAOYSA-N
MW234.35 g/mol
LogP1.71
Rot. Bonds4

About bis(prop-2-enyl)carbamothioic S-acid;carbamothioic S-acid

bis(prop-2-enyl)carbamothioic S-acid;carbamothioic S-acid (PubChem CID 87059651) has the molecular formula C8H14N2O2S2 and a molecular weight of 234.35 g/mol. Its IUPAC name is bis(prop-2-enyl)carbamothioic S-acid;carbamothioic S-acid.

Molecular Properties

Compound Namebis(prop-2-enyl)carbamothioic S-acid;carbamothioic S-acid
PubChem CID87059651
Molecular FormulaC8H14N2O2S2
Molecular Weight234.35 g/mol
Exact Mass234.05
IUPAC Namebis(prop-2-enyl)carbamothioic S-acid;carbamothioic S-acid
SMILESC=CCN(CC=C)C(=O)S.NC(=O)S
InChIInChI=1S/C7H11NOS.CH3NOS/c1-3-5-8(6-4-2)7(9)10;2-1(3)4/h3-4H,1-2,5-6H2,(H,9,10);(H3,2,3,4)
InChIKeyBLFZMLFOZFIFHB-UHFFFAOYSA-N
XLogP1.71
TPSA63.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 51.71
H-Bond Donors ≤ 53
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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Related Compounds

but-1-ene;bis(carbamothioic S-acid)
CID 87966489
N,N-bis(prop-2-enyl)carbamoyl fluoride
CID 21354913
amino N,N-bis(prop-2-enyl)carbamate
CID 88511784
N-prop-2-enylpropan-1-amine;prop-2-enyl(propyl)carbamothioic S-acid
CID 86741157
carbamothioic S-acid;diethylcarbamothioic S-acid;iron
CID 87359557
bis(prop-2-enyl)carbamodithioic acid;zinc
CID 138400386
2-hydroxy-N,N-bis(prop-2-enyl)acetamide
CID 13241436
carbamothioic S-acid;prop-1-ene
CID 87430768
4-oxo-N,N-bis(prop-2-enyl)butanamide
CID 173364816
prop-2-enyl 2-[bis(prop-2-enyl)amino]-2-oxoacetate
CID 139567559
2-fluoro-N,N-bis(prop-2-enyl)acetamide
CID 176847586
carbamothioic S-acid;diethylcarbamothioic S-acid;ethane;trihydrochloride
CID 174436109

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl)carbamothioic S-acid;carbamothioic S-acid?
The IUPAC name of bis(prop-2-enyl)carbamothioic S-acid;carbamothioic S-acid (CID 87059651) is bis(prop-2-enyl)carbamothioic S-acid;carbamothioic S-acid.
What is the SMILES notation for bis(prop-2-enyl)carbamothioic S-acid;carbamothioic S-acid?
The canonical SMILES for bis(prop-2-enyl)carbamothioic S-acid;carbamothioic S-acid is C=CCN(CC=C)C(=O)S.NC(=O)S.
What is the InChIKey of bis(prop-2-enyl)carbamothioic S-acid;carbamothioic S-acid?
The InChIKey is BLFZMLFOZFIFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NOS.CH3NOS/c1-3-5-8(6-4-2)7(9)10;2-1(3)4/h3-4H,1-2,5-6H2,(H,9,10);(H3,2,3,4).
What are the key properties of bis(prop-2-enyl)carbamothioic S-acid;carbamothioic S-acid?
bis(prop-2-enyl)carbamothioic S-acid;carbamothioic S-acid has a molecular weight of 234.35 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl)carbamothioic S-acid;carbamothioic S-acid is sourced from PubChem (CID 87059651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).