disodium;ethane;N-ethyl-N-[3-(methylamino)propyl]carbamodithioate;methanedithioate;prop-1-ene

C13H28N2Na2S4 — CID 144895768

IUPACdisodium;ethane;N-ethyl-N-[3-(methylamino)propyl]carbamodithioate;methanedithioate;prop-1-ene
SMILESC=CC.CC.CCN(CCCNC)C(=S)[S-].S=C[S-].[Na+].[Na+]
InChIInChI=1S/C7H16N2S2.C3H6.C2H6.CH2S2.2Na/c1-3-9(7(10)11)6-4-5-8-2;1-3-2;1-2;2-1-3;;/h8H,3-6H2,1-2H3,(H,10,11);3H,1H2,2H3;1-2H3;1H,(H,2,3);;/q;;;;2*+1/p-2
InChIKeyGMBQGXNYCDSEFX-UHFFFAOYSA-L
MW386.63 g/mol
LogP-2.53
Rot. Bonds5

About disodium;ethane;N-ethyl-N-[3-(methylamino)propyl]carbamodithioate;methanedithioate;prop-1-ene

disodium;ethane;N-ethyl-N-[3-(methylamino)propyl]carbamodithioate;methanedithioate;prop-1-ene (PubChem CID 144895768) has the molecular formula C13H28N2Na2S4 and a molecular weight of 386.63 g/mol. Its IUPAC name is disodium;ethane;N-ethyl-N-[3-(methylamino)propyl]carbamodithioate;methanedithioate;prop-1-ene.

Molecular Properties

Compound Namedisodium;ethane;N-ethyl-N-[3-(methylamino)propyl]carbamodithioate;methanedithioate;prop-1-ene
PubChem CID144895768
Molecular FormulaC13H28N2Na2S4
Molecular Weight386.63 g/mol
Exact Mass386.09
IUPAC Namedisodium;ethane;N-ethyl-N-[3-(methylamino)propyl]carbamodithioate;methanedithioate;prop-1-ene
SMILESC=CC.CC.CCN(CCCNC)C(=S)[S-].S=C[S-].[Na+].[Na+]
InChIInChI=1S/C7H16N2S2.C3H6.C2H6.CH2S2.2Na/c1-3-9(7(10)11)6-4-5-8-2;1-3-2;1-2;2-1-3;;/h8H,3-6H2,1-2H3,(H,10,11);3H,1H2,2H3;1-2H3;1H,(H,2,3);;/q;;;;2*+1/p-2
InChIKeyGMBQGXNYCDSEFX-UHFFFAOYSA-L
XLogP-2.53
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.63
LogP ≤ 5-2.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

bis(N,N-diethylcarbamodithioate);tin(2+);chloride
CID 21124785
N,N-diethylcarbamodithioate
CID 28343
CID 171395735
CID 171395735
tris(N,N-diethylcarbamodithioate);ruthenium(3+)
CID 101036652
CID 19880505
CID 19880505
sodium N,N-dihexylcarbamodithioate
CID 23671974
Bis(dibutyldithiocarbamato-S,S')copper
CID 156614044
bis(N,N-dibutylcarbamodithioate);nickel(2+)
CID 4523766
cerium(3+);tris(N,N-dibutylcarbamodithioate)
CID 141342374
sodium;zinc;N-butylcarbamodithioate;bis(N,N-diethylcarbamodithioate)
CID 173191465
bis(N,N-diethylcarbamodithioate);tin(4+);chloride
CID 21124784
sodium N,N-dipropylcarbamodithioate
CID 539731

Frequently Asked Questions

What is the IUPAC name of disodium;ethane;N-ethyl-N-[3-(methylamino)propyl]carbamodithioate;methanedithioate;prop-1-ene?
The IUPAC name of disodium;ethane;N-ethyl-N-[3-(methylamino)propyl]carbamodithioate;methanedithioate;prop-1-ene (CID 144895768) is disodium;ethane;N-ethyl-N-[3-(methylamino)propyl]carbamodithioate;methanedithioate;prop-1-ene.
What is the SMILES notation for disodium;ethane;N-ethyl-N-[3-(methylamino)propyl]carbamodithioate;methanedithioate;prop-1-ene?
The canonical SMILES for disodium;ethane;N-ethyl-N-[3-(methylamino)propyl]carbamodithioate;methanedithioate;prop-1-ene is C=CC.CC.CCN(CCCNC)C(=S)[S-].S=C[S-].[Na+].[Na+].
What is the InChIKey of disodium;ethane;N-ethyl-N-[3-(methylamino)propyl]carbamodithioate;methanedithioate;prop-1-ene?
The InChIKey is GMBQGXNYCDSEFX-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H16N2S2.C3H6.C2H6.CH2S2.2Na/c1-3-9(7(10)11)6-4-5-8-2;1-3-2;1-2;2-1-3;;/h8H,3-6H2,1-2H3,(H,10,11);3H,1H2,2H3;1-2H3;1H,(H,2,3);;/q;;;;2*+1/p-2.
What are the key properties of disodium;ethane;N-ethyl-N-[3-(methylamino)propyl]carbamodithioate;methanedithioate;prop-1-ene?
disodium;ethane;N-ethyl-N-[3-(methylamino)propyl]carbamodithioate;methanedithioate;prop-1-ene has a molecular weight of 386.63 g/mol, XLogP of -2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;ethane;N-ethyl-N-[3-(methylamino)propyl]carbamodithioate;methanedithioate;prop-1-ene is sourced from PubChem (CID 144895768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).