sodium propyl N,N-bis(prop-2-enyl)carbamodithioate

C10H17NNaS2+ — CID 87989522

IUPACsodium propyl N,N-bis(prop-2-enyl)carbamodithioate
SMILESC=CCN(CC=C)C(=S)SCCC.[Na+]
InChIInChI=1S/C10H17NS2.Na/c1-4-7-11(8-5-2)10(12)13-9-6-3;/h4-5H,1-2,6-9H2,3H3;/q;+1
InChIKeyNPICUWRTSVRBOF-UHFFFAOYSA-N
MW238.38 g/mol
LogP0.09
Rot. Bonds6

About sodium propyl N,N-bis(prop-2-enyl)carbamodithioate

sodium propyl N,N-bis(prop-2-enyl)carbamodithioate (PubChem CID 87989522) has the molecular formula C10H17NNaS2+ and a molecular weight of 238.38 g/mol. Its IUPAC name is sodium propyl N,N-bis(prop-2-enyl)carbamodithioate.

Molecular Properties

Compound Namesodium propyl N,N-bis(prop-2-enyl)carbamodithioate
PubChem CID87989522
Molecular FormulaC10H17NNaS2+
Molecular Weight238.38 g/mol
Exact Mass238.07
IUPAC Namesodium propyl N,N-bis(prop-2-enyl)carbamodithioate
SMILESC=CCN(CC=C)C(=S)SCCC.[Na+]
InChIInChI=1S/C10H17NS2.Na/c1-4-7-11(8-5-2)10(12)13-9-6-3;/h4-5H,1-2,6-9H2,3H3;/q;+1
InChIKeyNPICUWRTSVRBOF-UHFFFAOYSA-N
XLogP0.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 sodium propyl N,N-bis(prop-2-enyl)carbamodithioate?
The IUPAC name of sodium propyl N,N-bis(prop-2-enyl)carbamodithioate (CID 87989522) is sodium propyl N,N-bis(prop-2-enyl)carbamodithioate.
What is the SMILES notation for sodium propyl N,N-bis(prop-2-enyl)carbamodithioate?
The canonical SMILES for sodium propyl N,N-bis(prop-2-enyl)carbamodithioate is C=CCN(CC=C)C(=S)SCCC.[Na+].
What is the InChIKey of sodium propyl N,N-bis(prop-2-enyl)carbamodithioate?
The InChIKey is NPICUWRTSVRBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS2.Na/c1-4-7-11(8-5-2)10(12)13-9-6-3;/h4-5H,1-2,6-9H2,3H3;/q;+1.
What are the key properties of sodium propyl N,N-bis(prop-2-enyl)carbamodithioate?
sodium propyl N,N-bis(prop-2-enyl)carbamodithioate has a molecular weight of 238.38 g/mol, XLogP of 0.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium propyl N,N-bis(prop-2-enyl)carbamodithioate is sourced from PubChem (CID 87989522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).