propan-2-ylsulfanyl N,N-bis(prop-2-enyl)carbamodithioate

C10H17NS3 — CID 19838568

IUPACpropan-2-ylsulfanyl N,N-bis(prop-2-enyl)carbamodithioate
SMILESC=CCN(CC=C)C(=S)SSC(C)C
InChIInChI=1S/C10H17NS3/c1-5-7-11(8-6-2)10(12)14-13-9(3)4/h5-6,9H,1-2,7-8H2,3-4H3
InChIKeyMUZOAFHMCONIKY-UHFFFAOYSA-N
MW247.45 g/mol
LogP3.74
Rot. Bonds6

About propan-2-ylsulfanyl N,N-bis(prop-2-enyl)carbamodithioate

propan-2-ylsulfanyl N,N-bis(prop-2-enyl)carbamodithioate (PubChem CID 19838568) has the molecular formula C10H17NS3 and a molecular weight of 247.45 g/mol. Its IUPAC name is propan-2-ylsulfanyl N,N-bis(prop-2-enyl)carbamodithioate.

Molecular Properties

Compound Namepropan-2-ylsulfanyl N,N-bis(prop-2-enyl)carbamodithioate
PubChem CID19838568
Molecular FormulaC10H17NS3
Molecular Weight247.45 g/mol
Exact Mass247.05
IUPAC Namepropan-2-ylsulfanyl N,N-bis(prop-2-enyl)carbamodithioate
SMILESC=CCN(CC=C)C(=S)SSC(C)C
InChIInChI=1S/C10H17NS3/c1-5-7-11(8-6-2)10(12)14-13-9(3)4/h5-6,9H,1-2,7-8H2,3-4H3
InChIKeyMUZOAFHMCONIKY-UHFFFAOYSA-N
XLogP3.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.45
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-ylsulfanyl N,N-bis(prop-2-enyl)carbamodithioate?
The IUPAC name of propan-2-ylsulfanyl N,N-bis(prop-2-enyl)carbamodithioate (CID 19838568) is propan-2-ylsulfanyl N,N-bis(prop-2-enyl)carbamodithioate.
What is the SMILES notation for propan-2-ylsulfanyl N,N-bis(prop-2-enyl)carbamodithioate?
The canonical SMILES for propan-2-ylsulfanyl N,N-bis(prop-2-enyl)carbamodithioate is C=CCN(CC=C)C(=S)SSC(C)C.
What is the InChIKey of propan-2-ylsulfanyl N,N-bis(prop-2-enyl)carbamodithioate?
The InChIKey is MUZOAFHMCONIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS3/c1-5-7-11(8-6-2)10(12)14-13-9(3)4/h5-6,9H,1-2,7-8H2,3-4H3.
What are the key properties of propan-2-ylsulfanyl N,N-bis(prop-2-enyl)carbamodithioate?
propan-2-ylsulfanyl N,N-bis(prop-2-enyl)carbamodithioate has a molecular weight of 247.45 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-ylsulfanyl N,N-bis(prop-2-enyl)carbamodithioate is sourced from PubChem (CID 19838568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).