CID 6812612

C22H36N6S4Sn-2 — CID 6812612

IUPAC—
SMILESCC(=NN=C([NH-])[SH2+])c1cccs1.CC(=NN=C([NH-])[SH2+])c1cccs1.[CH2-]CCC.[CH2-]CCC.[Sn]
InChIInChI=1S/2C7H8N3S2.2C4H9.Sn/c2*1-5(9-10-7(8)11)6-3-2-4-12-6;2*1-3-4-2;/h2*2-4H,1H3,(H2-,8,10,11);2*1,3-4H2,2H3;/q4*-1;/p+2
InChIKeyVFAPLNZLAGEPMH-UHFFFAOYSA-P
MW631.55 g/mol
LogP6.64
Rot. Bonds6

About CID 6812612

CID 6812612 (PubChem CID 6812612) has the molecular formula C22H36N6S4Sn-2 and a molecular weight of 631.55 g/mol.

Molecular Properties

Compound NameCID 6812612
PubChem CID6812612
Molecular FormulaC22H36N6S4Sn-2
Molecular Weight631.55 g/mol
Exact Mass632.09
IUPAC Name—
SMILESCC(=NN=C([NH-])[SH2+])c1cccs1.CC(=NN=C([NH-])[SH2+])c1cccs1.[CH2-]CCC.[CH2-]CCC.[Sn]
InChIInChI=1S/2C7H8N3S2.2C4H9.Sn/c2*1-5(9-10-7(8)11)6-3-2-4-12-6;2*1-3-4-2;/h2*2-4H,1H3,(H2-,8,10,11);2*1,3-4H2,2H3;/q4*-1;/p+2
InChIKeyVFAPLNZLAGEPMH-UHFFFAOYSA-P
XLogP6.64
TPSA97.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.55
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 2841814
N-(1-thiophen-2-ylethylideneamino)dodecanamide
CID 4295829
N-[(E)-1-thiophen-2-ylethylideneamino]nonanamide
CID 6307256
N-(2,2-diethoxyethyl)-1-thiophen-2-ylethanimine
CID 14461470
N,N'-bis[(E)-1-thiophen-2-ylethylideneamino]heptanediamide
CID 19685885
N-[(Z)-pentan-2-ylideneamino]thiophene-2-carboxamide
CID 6088045
N-ethylthiophene-2-carboximidoyl isocyanide
CID 20728939
[(E)-furan-2-ylmethylideneamino]urea;manganese;N'-[(E)-1-thiophen-2-ylethylideneamino]carbamimidothioate
CID 10668990
2-ethyl-N-[(E)-1-thiophen-2-ylethylideneamino]aniline
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2-phenyl-N-[(E)-1-thiophen-2-ylethylideneamino]acetamide
CID 6116253

Frequently Asked Questions

What is the IUPAC name of CID 6812612?
The IUPAC name of CID 6812612 (CID 6812612) is not available.
What is the SMILES notation for CID 6812612?
The canonical SMILES for CID 6812612 is CC(=NN=C([NH-])[SH2+])c1cccs1.CC(=NN=C([NH-])[SH2+])c1cccs1.[CH2-]CCC.[CH2-]CCC.[Sn].
What is the InChIKey of CID 6812612?
The InChIKey is VFAPLNZLAGEPMH-UHFFFAOYSA-P. The full InChI is InChI=1S/2C7H8N3S2.2C4H9.Sn/c2*1-5(9-10-7(8)11)6-3-2-4-12-6;2*1-3-4-2;/h2*2-4H,1H3,(H2-,8,10,11);2*1,3-4H2,2H3;/q4*-1;/p+2.
What are the key properties of CID 6812612?
CID 6812612 has a molecular weight of 631.55 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6812612 is sourced from PubChem (CID 6812612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).