bis(carbamothioylsulfanyl)phosphanyl carbamodithioate;molybdenum(4+);tetracarbamodithioate

C7H14MoN7PS14 — CID 139785723

IUPACbis(carbamothioylsulfanyl)phosphanyl carbamodithioate;molybdenum(4+);tetracarbamodithioate
SMILESNC(=S)SP(SC(N)=S)SC(N)=S.NC(=S)[S-].NC(=S)[S-].NC(=S)[S-].NC(=S)[S-].[Mo+4]
InChIInChI=1S/C3H6N3PS6.4CH3NS2.Mo/c4-1(8)11-7(12-2(5)9)13-3(6)10;4*2-1(3)4;/h(H2,4,8)(H2,5,9)(H2,6,10);4*(H3,2,3,4);/q;;;;;+4/p-4
InChIKeyNLRQLZQKBLYDOG-UHFFFAOYSA-J
MW772.09 g/mol
LogP1.25
Rot. Bonds3

About bis(carbamothioylsulfanyl)phosphanyl carbamodithioate;molybdenum(4+);tetracarbamodithioate

bis(carbamothioylsulfanyl)phosphanyl carbamodithioate;molybdenum(4+);tetracarbamodithioate (PubChem CID 139785723) has the molecular formula C7H14MoN7PS14 and a molecular weight of 772.09 g/mol. Its IUPAC name is bis(carbamothioylsulfanyl)phosphanyl carbamodithioate;molybdenum(4+);tetracarbamodithioate.

Molecular Properties

Compound Namebis(carbamothioylsulfanyl)phosphanyl carbamodithioate;molybdenum(4+);tetracarbamodithioate
PubChem CID139785723
Molecular FormulaC7H14MoN7PS14
Molecular Weight772.09 g/mol
Exact Mass772.62
IUPAC Namebis(carbamothioylsulfanyl)phosphanyl carbamodithioate;molybdenum(4+);tetracarbamodithioate
SMILESNC(=S)SP(SC(N)=S)SC(N)=S.NC(=S)[S-].NC(=S)[S-].NC(=S)[S-].NC(=S)[S-].[Mo+4]
InChIInChI=1S/C3H6N3PS6.4CH3NS2.Mo/c4-1(8)11-7(12-2(5)9)13-3(6)10;4*2-1(3)4;/h(H2,4,8)(H2,5,9)(H2,6,10);4*(H3,2,3,4);/q;;;;;+4/p-4
InChIKeyNLRQLZQKBLYDOG-UHFFFAOYSA-J
XLogP1.25
TPSA182.14 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500772.09
LogP ≤ 51.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

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bis(carbamodithioic acid);bis(iminomethanedithiolate);molybdenum(4+)
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CID 174849393

Frequently Asked Questions

What is the IUPAC name of bis(carbamothioylsulfanyl)phosphanyl carbamodithioate;molybdenum(4+);tetracarbamodithioate?
The IUPAC name of bis(carbamothioylsulfanyl)phosphanyl carbamodithioate;molybdenum(4+);tetracarbamodithioate (CID 139785723) is bis(carbamothioylsulfanyl)phosphanyl carbamodithioate;molybdenum(4+);tetracarbamodithioate.
What is the SMILES notation for bis(carbamothioylsulfanyl)phosphanyl carbamodithioate;molybdenum(4+);tetracarbamodithioate?
The canonical SMILES for bis(carbamothioylsulfanyl)phosphanyl carbamodithioate;molybdenum(4+);tetracarbamodithioate is NC(=S)SP(SC(N)=S)SC(N)=S.NC(=S)[S-].NC(=S)[S-].NC(=S)[S-].NC(=S)[S-].[Mo+4].
What is the InChIKey of bis(carbamothioylsulfanyl)phosphanyl carbamodithioate;molybdenum(4+);tetracarbamodithioate?
The InChIKey is NLRQLZQKBLYDOG-UHFFFAOYSA-J. The full InChI is InChI=1S/C3H6N3PS6.4CH3NS2.Mo/c4-1(8)11-7(12-2(5)9)13-3(6)10;4*2-1(3)4;/h(H2,4,8)(H2,5,9)(H2,6,10);4*(H3,2,3,4);/q;;;;;+4/p-4.
What are the key properties of bis(carbamothioylsulfanyl)phosphanyl carbamodithioate;molybdenum(4+);tetracarbamodithioate?
bis(carbamothioylsulfanyl)phosphanyl carbamodithioate;molybdenum(4+);tetracarbamodithioate has a molecular weight of 772.09 g/mol, XLogP of 1.25, 3 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbamothioylsulfanyl)phosphanyl carbamodithioate;molybdenum(4+);tetracarbamodithioate is sourced from PubChem (CID 139785723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).