CID 171395735

C15H30FeN3S6-3 — CID 171395735

IUPAC—
SMILESCCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Fe]
InChIInChI=1S/3C5H11NS2.Fe/c3*1-3-6(4-2)5(7)8;/h3*3-4H2,1-2H3,(H,7,8);/p-3
InChIKeyLRPBJIKAPRNGHE-UHFFFAOYSA-K
MW500.67 g/mol
LogP3.48
Rot. Bonds6

About CID 171395735

CID 171395735 (PubChem CID 171395735) has the molecular formula C15H30FeN3S6-3 and a molecular weight of 500.67 g/mol.

Molecular Properties

Compound NameCID 171395735
PubChem CID171395735
Molecular FormulaC15H30FeN3S6-3
Molecular Weight500.67 g/mol
Exact Mass500.01
IUPAC Name—
SMILESCCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Fe]
InChIInChI=1S/3C5H11NS2.Fe/c3*1-3-6(4-2)5(7)8;/h3*3-4H2,1-2H3,(H,7,8);/p-3
InChIKeyLRPBJIKAPRNGHE-UHFFFAOYSA-K
XLogP3.48
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethylcarbamodithioate
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bis(N,N-diethylcarbamodithioate);tin(2+);chloride
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tetrakis(N,N-diethylcarbamodithioate);triiodomolybdenum
CID 5149899
zinc;N,N-diethylcarbamodithioate;diethylcarbamodithioic acid
CID 160652871
tetrakis(N,N-diethylcarbamodithioate);oxo(oxomolybdeniooxy)molybdenum;dihydrochloride
CID 10975026
CID 6330230
CID 6330230
CID 6330227
CID 6330227
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sodium N,N-dipropylcarbamodithioate
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Frequently Asked Questions

What is the IUPAC name of CID 171395735?
The IUPAC name of CID 171395735 (CID 171395735) is not available.
What is the SMILES notation for CID 171395735?
The canonical SMILES for CID 171395735 is CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Fe].
What is the InChIKey of CID 171395735?
The InChIKey is LRPBJIKAPRNGHE-UHFFFAOYSA-K. The full InChI is InChI=1S/3C5H11NS2.Fe/c3*1-3-6(4-2)5(7)8;/h3*3-4H2,1-2H3,(H,7,8);/p-3.
What are the key properties of CID 171395735?
CID 171395735 has a molecular weight of 500.67 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171395735 is sourced from PubChem (CID 171395735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).