molybdenum;hexakis(N-prop-2-enylcarbamothioate)

C24H36MoN6O6S6-6 — CID 173070392

IUPACmolybdenum;hexakis(N-prop-2-enylcarbamothioate)
SMILESC=CCNC(=O)[S-].C=CCNC(=O)[S-].C=CCNC(=O)[S-].C=CCNC(=O)[S-].C=CCNC(=O)[S-].C=CCNC(=O)[S-].[Mo]
InChIInChI=1S/6C4H7NOS.Mo/c6*1-2-3-5-4(6)7;/h6*2H,1,3H2,(H2,5,6,7);/p-6
InChIKeyIZVTVSOMBWTTBJ-UHFFFAOYSA-H
MW792.93 g/mol
LogP2.57
Rot. Bonds12

About molybdenum;hexakis(N-prop-2-enylcarbamothioate)

molybdenum;hexakis(N-prop-2-enylcarbamothioate) (PubChem CID 173070392) has the molecular formula C24H36MoN6O6S6-6 and a molecular weight of 792.93 g/mol. Its IUPAC name is molybdenum;hexakis(N-prop-2-enylcarbamothioate).

Molecular Properties

Compound Namemolybdenum;hexakis(N-prop-2-enylcarbamothioate)
PubChem CID173070392
Molecular FormulaC24H36MoN6O6S6-6
Molecular Weight792.93 g/mol
Exact Mass794.01
IUPAC Namemolybdenum;hexakis(N-prop-2-enylcarbamothioate)
SMILESC=CCNC(=O)[S-].C=CCNC(=O)[S-].C=CCNC(=O)[S-].C=CCNC(=O)[S-].C=CCNC(=O)[S-].C=CCNC(=O)[S-].[Mo]
InChIInChI=1S/6C4H7NOS.Mo/c6*1-2-3-5-4(6)7;/h6*2H,1,3H2,(H2,5,6,7);/p-6
InChIKeyIZVTVSOMBWTTBJ-UHFFFAOYSA-H
XLogP2.57
TPSA174.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.93
LogP ≤ 52.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enylcarbamic acid;hydrate
CID 173458484
4-oxo-4-(prop-2-enylamino)butanoic acid
CID 5157666
4-hydroxy-N-prop-2-enylbutanamide
CID 55286226
N-prop-2-enyl(113C)but-3-enamide
CID 173349564
methanethiol;prop-2-enylcarbamic acid
CID 175464551
2-hydroxy-N,N'-bis(prop-2-enyl)propanediamide
CID 59934483
ethane;N-prop-2-enylprop-2-enamide
CID 142535548
ethenol;N-prop-2-enylprop-2-enamide
CID 88846304
N-(prop-2-enylcarbamoyl)formamide
CID 87901285
2-phosphanyl-N-prop-2-enylacetamide
CID 88653876
N-prop-2-enyloctanamide
CID 4071942
2-methyl-N-prop-2-enylprop-2-enamide;hydrochloride
CID 173399852

Frequently Asked Questions

What is the IUPAC name of molybdenum;hexakis(N-prop-2-enylcarbamothioate)?
The IUPAC name of molybdenum;hexakis(N-prop-2-enylcarbamothioate) (CID 173070392) is molybdenum;hexakis(N-prop-2-enylcarbamothioate).
What is the SMILES notation for molybdenum;hexakis(N-prop-2-enylcarbamothioate)?
The canonical SMILES for molybdenum;hexakis(N-prop-2-enylcarbamothioate) is C=CCNC(=O)[S-].C=CCNC(=O)[S-].C=CCNC(=O)[S-].C=CCNC(=O)[S-].C=CCNC(=O)[S-].C=CCNC(=O)[S-].[Mo].
What is the InChIKey of molybdenum;hexakis(N-prop-2-enylcarbamothioate)?
The InChIKey is IZVTVSOMBWTTBJ-UHFFFAOYSA-H. The full InChI is InChI=1S/6C4H7NOS.Mo/c6*1-2-3-5-4(6)7;/h6*2H,1,3H2,(H2,5,6,7);/p-6.
What are the key properties of molybdenum;hexakis(N-prop-2-enylcarbamothioate)?
molybdenum;hexakis(N-prop-2-enylcarbamothioate) has a molecular weight of 792.93 g/mol, XLogP of 2.57, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for molybdenum;hexakis(N-prop-2-enylcarbamothioate) is sourced from PubChem (CID 173070392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).