bis(N,N-dicyclohexylcarbamodithioate);molybdenum;disulfide

C26H44MoN2S6-6 — CID 173360149

IUPACbis(N,N-dicyclohexylcarbamodithioate);molybdenum;disulfide
SMILESS=C([S-])N(C1CCCCC1)C1CCCCC1.S=C([S-])N(C1CCCCC1)C1CCCCC1.[Mo].[S-2].[S-2]
InChIInChI=1S/2C13H23NS2.Mo.2S/c2*15-13(16)14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;;;/h2*11-12H,1-10H2,(H,15,16);;;/q;;;2*-2/p-2
InChIKeyMPKNIMGHNHUJCV-UHFFFAOYSA-L
MW672.99 g/mol
LogP7.56
Rot. Bonds4

About bis(N,N-dicyclohexylcarbamodithioate);molybdenum;disulfide

bis(N,N-dicyclohexylcarbamodithioate);molybdenum;disulfide (PubChem CID 173360149) has the molecular formula C26H44MoN2S6-6 and a molecular weight of 672.99 g/mol. Its IUPAC name is bis(N,N-dicyclohexylcarbamodithioate);molybdenum;disulfide.

Molecular Properties

Compound Namebis(N,N-dicyclohexylcarbamodithioate);molybdenum;disulfide
PubChem CID173360149
Molecular FormulaC26H44MoN2S6-6
Molecular Weight672.99 g/mol
Exact Mass674.09
IUPAC Namebis(N,N-dicyclohexylcarbamodithioate);molybdenum;disulfide
SMILESS=C([S-])N(C1CCCCC1)C1CCCCC1.S=C([S-])N(C1CCCCC1)C1CCCCC1.[Mo].[S-2].[S-2]
InChIInChI=1S/2C13H23NS2.Mo.2S/c2*15-13(16)14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;;;/h2*11-12H,1-10H2,(H,15,16);;;/q;;;2*-2/p-2
InChIKeyMPKNIMGHNHUJCV-UHFFFAOYSA-L
XLogP7.56
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.99
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dicyclohexylazanium;N,N-dicyclohexylcarbamodithioate
CID 159574722
1,1,3,3-tetracyclohexylthiourea
CID 12935848
potassium N-cyclohexyl-N-methylcarbamodithioate
CID 139703213
N-cyclohexyl-N-hexadecylcarbamodithioate;molybdenum
CID 175295580
1,1,3,3-tetracyclohexylselenourea
CID 134917279
1-N',1-N'-di(cyclobutyl)-1-N,1-N-dicyclohexylethene-1,1-diamine
CID 20530659
N,N-dicyclohexylcyclobutanecarboxamide
CID 841777
N,N-dicyclohexylcyclopenta-2,4-diene-1-carboxamide
CID 101089270
N-cycloheptyl-N-methylcarbamothioyl chloride
CID 21434274
N-[1-[3,5-bis[1-(dicyclohexylamino)ethenyl]phenyl]ethenyl]-N-cyclohexylcyclohexanamine
CID 171722657
CID 87476940
CID 87476940
1,1,3,3-tetracyclopentylguanidine
CID 68836452

Frequently Asked Questions

What is the IUPAC name of bis(N,N-dicyclohexylcarbamodithioate);molybdenum;disulfide?
The IUPAC name of bis(N,N-dicyclohexylcarbamodithioate);molybdenum;disulfide (CID 173360149) is bis(N,N-dicyclohexylcarbamodithioate);molybdenum;disulfide.
What is the SMILES notation for bis(N,N-dicyclohexylcarbamodithioate);molybdenum;disulfide?
The canonical SMILES for bis(N,N-dicyclohexylcarbamodithioate);molybdenum;disulfide is S=C([S-])N(C1CCCCC1)C1CCCCC1.S=C([S-])N(C1CCCCC1)C1CCCCC1.[Mo].[S-2].[S-2].
What is the InChIKey of bis(N,N-dicyclohexylcarbamodithioate);molybdenum;disulfide?
The InChIKey is MPKNIMGHNHUJCV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H23NS2.Mo.2S/c2*15-13(16)14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;;;/h2*11-12H,1-10H2,(H,15,16);;;/q;;;2*-2/p-2.
What are the key properties of bis(N,N-dicyclohexylcarbamodithioate);molybdenum;disulfide?
bis(N,N-dicyclohexylcarbamodithioate);molybdenum;disulfide has a molecular weight of 672.99 g/mol, XLogP of 7.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-dicyclohexylcarbamodithioate);molybdenum;disulfide is sourced from PubChem (CID 173360149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).