carbamodithioic acid;3-methanidylheptane;zinc

C9H20NS2Zn- — CID 174796340

IUPACcarbamodithioic acid;3-methanidylheptane;zinc
SMILESNC(=S)S.[CH2-]C(CC)CCCC.[Zn]
InChIInChI=1S/C8H17.CH3NS2.Zn/c1-4-6-7-8(3)5-2;2-1(3)4;/h8H,3-7H2,1-2H3;(H3,2,3,4);/q-1;;
InChIKeyGLXBDDWTKASOML-UHFFFAOYSA-N
MW271.79 g/mol
LogP3.19
Rot. Bonds4

About carbamodithioic acid;3-methanidylheptane;zinc

carbamodithioic acid;3-methanidylheptane;zinc (PubChem CID 174796340) has the molecular formula C9H20NS2Zn- and a molecular weight of 271.79 g/mol. Its IUPAC name is carbamodithioic acid;3-methanidylheptane;zinc.

Molecular Properties

Compound Namecarbamodithioic acid;3-methanidylheptane;zinc
PubChem CID174796340
Molecular FormulaC9H20NS2Zn-
Molecular Weight271.79 g/mol
Exact Mass270.03
IUPAC Namecarbamodithioic acid;3-methanidylheptane;zinc
SMILESNC(=S)S.[CH2-]C(CC)CCCC.[Zn]
InChIInChI=1S/C8H17.CH3NS2.Zn/c1-4-6-7-8(3)5-2;2-1(3)4;/h8H,3-7H2,1-2H3;(H3,2,3,4);/q-1;;
InChIKeyGLXBDDWTKASOML-UHFFFAOYSA-N
XLogP3.19
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-methanidylheptane;zinc;hydrobromide
CID 90200578
cobalt;3-methanidylheptane
CID 154097431
zinc;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;bis(3-methanidylheptane)
CID 87115211
zinc;dihydroxy-sulfanyl-sulfanylidene-λ5-phosphane;3-methanidylheptane;2-methanidylpropane
CID 159416043
zinc;3-methanidylheptane;propane;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 174937719
trizinc;tris(3-methanidylheptane);phosphate
CID 158042505
lanthanum(3+);bis(3-methanidylheptane);phosphate
CID 175484799
2-ethylhexanethioamide
CID 87934878
2-chlorohexanethioamide
CID 174768510
butane;bis(dioxido(oxo)phosphanium);3-methanidylheptane;bis(neodymium(3+))
CID 158395562
2-methylicosanethioamide
CID 23451986
dibutyl-ethyl-methylphosphanium
CID 58444360

Frequently Asked Questions

What is the IUPAC name of carbamodithioic acid;3-methanidylheptane;zinc?
The IUPAC name of carbamodithioic acid;3-methanidylheptane;zinc (CID 174796340) is carbamodithioic acid;3-methanidylheptane;zinc.
What is the SMILES notation for carbamodithioic acid;3-methanidylheptane;zinc?
The canonical SMILES for carbamodithioic acid;3-methanidylheptane;zinc is NC(=S)S.[CH2-]C(CC)CCCC.[Zn].
What is the InChIKey of carbamodithioic acid;3-methanidylheptane;zinc?
The InChIKey is GLXBDDWTKASOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17.CH3NS2.Zn/c1-4-6-7-8(3)5-2;2-1(3)4;/h8H,3-7H2,1-2H3;(H3,2,3,4);/q-1;;.
What are the key properties of carbamodithioic acid;3-methanidylheptane;zinc?
carbamodithioic acid;3-methanidylheptane;zinc has a molecular weight of 271.79 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbamodithioic acid;3-methanidylheptane;zinc is sourced from PubChem (CID 174796340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).