tris(N,N-dibenzylcarbamodithioate);lanthanum(3+)

C45H42LaN3S6 — CID 164580455

IUPACtris(N,N-dibenzylcarbamodithioate);lanthanum(3+)
SMILESS=C([S-])N(Cc1ccccc1)Cc1ccccc1.S=C([S-])N(Cc1ccccc1)Cc1ccccc1.S=C([S-])N(Cc1ccccc1)Cc1ccccc1.[La+3]
InChIInChI=1S/3C15H15NS2.La/c3*17-15(18)16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;/h3*1-10H,11-12H2,(H,17,18);/q;;;+3/p-3
InChIKeyZYCUHPTWWMIWKI-UHFFFAOYSA-K
MW956.16 g/mol
LogP10.56
Rot. Bonds12

About tris(N,N-dibenzylcarbamodithioate);lanthanum(3+)

tris(N,N-dibenzylcarbamodithioate);lanthanum(3+) (PubChem CID 164580455) has the molecular formula C45H42LaN3S6 and a molecular weight of 956.16 g/mol. Its IUPAC name is tris(N,N-dibenzylcarbamodithioate);lanthanum(3+).

Molecular Properties

Compound Nametris(N,N-dibenzylcarbamodithioate);lanthanum(3+)
PubChem CID164580455
Molecular FormulaC45H42LaN3S6
Molecular Weight956.16 g/mol
Exact Mass955.08
IUPAC Nametris(N,N-dibenzylcarbamodithioate);lanthanum(3+)
SMILESS=C([S-])N(Cc1ccccc1)Cc1ccccc1.S=C([S-])N(Cc1ccccc1)Cc1ccccc1.S=C([S-])N(Cc1ccccc1)Cc1ccccc1.[La+3]
InChIInChI=1S/3C15H15NS2.La/c3*17-15(18)16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;/h3*1-10H,11-12H2,(H,17,18);/q;;;+3/p-3
InChIKeyZYCUHPTWWMIWKI-UHFFFAOYSA-K
XLogP10.56
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.16
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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CID 4641127
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1,1-dibenzylthiourea
CID 3517261
sodium N-benzyl-N-(2,3,4,5,6-pentahydroxyhexyl)carbamodithioate
CID 23664992
sodium;N,N-diethylcarbamodithioate;2-phenylethylbenzene
CID 154941220
CID 175899509
CID 175899509
CID 101349022
CID 101349022
benzyl-[[3-[[benzyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid
CID 102522080
bis(N-benzyl-N-propan-2-ylcarbamodithioate);cobalt(2+)
CID 172834720
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benzyl(propyl)carbamodithioic acid
CID 154265529

Frequently Asked Questions

What is the IUPAC name of tris(N,N-dibenzylcarbamodithioate);lanthanum(3+)?
The IUPAC name of tris(N,N-dibenzylcarbamodithioate);lanthanum(3+) (CID 164580455) is tris(N,N-dibenzylcarbamodithioate);lanthanum(3+).
What is the SMILES notation for tris(N,N-dibenzylcarbamodithioate);lanthanum(3+)?
The canonical SMILES for tris(N,N-dibenzylcarbamodithioate);lanthanum(3+) is S=C([S-])N(Cc1ccccc1)Cc1ccccc1.S=C([S-])N(Cc1ccccc1)Cc1ccccc1.S=C([S-])N(Cc1ccccc1)Cc1ccccc1.[La+3].
What is the InChIKey of tris(N,N-dibenzylcarbamodithioate);lanthanum(3+)?
The InChIKey is ZYCUHPTWWMIWKI-UHFFFAOYSA-K. The full InChI is InChI=1S/3C15H15NS2.La/c3*17-15(18)16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14;/h3*1-10H,11-12H2,(H,17,18);/q;;;+3/p-3.
What are the key properties of tris(N,N-dibenzylcarbamodithioate);lanthanum(3+)?
tris(N,N-dibenzylcarbamodithioate);lanthanum(3+) has a molecular weight of 956.16 g/mol, XLogP of 10.56, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N,N-dibenzylcarbamodithioate);lanthanum(3+) is sourced from PubChem (CID 164580455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).