tris(N-hexan-2-ylcarbamodithioate);indium(3+)

C21H42InN3S6 — CID 159916706

IUPACtris(N-hexan-2-ylcarbamodithioate);indium(3+)
SMILESCCCCC(C)NC(=S)[S-].CCCCC(C)NC(=S)[S-].CCCCC(C)NC(=S)[S-].[In+3]
InChIInChI=1S/3C7H15NS2.In/c3*1-3-4-5-6(2)8-7(9)10;/h3*6H,3-5H2,1-2H3,(H2,8,9,10);/q;;;+3/p-3
InChIKeyNXWJKFMIKXPCQG-UHFFFAOYSA-K
MW643.81 g/mol
LogP5.58
Rot. Bonds12

About tris(N-hexan-2-ylcarbamodithioate);indium(3+)

tris(N-hexan-2-ylcarbamodithioate);indium(3+) (PubChem CID 159916706) has the molecular formula C21H42InN3S6 and a molecular weight of 643.81 g/mol. Its IUPAC name is tris(N-hexan-2-ylcarbamodithioate);indium(3+).

Molecular Properties

Compound Nametris(N-hexan-2-ylcarbamodithioate);indium(3+)
PubChem CID159916706
Molecular FormulaC21H42InN3S6
Molecular Weight643.81 g/mol
Exact Mass643.07
IUPAC Nametris(N-hexan-2-ylcarbamodithioate);indium(3+)
SMILESCCCCC(C)NC(=S)[S-].CCCCC(C)NC(=S)[S-].CCCCC(C)NC(=S)[S-].[In+3]
InChIInChI=1S/3C7H15NS2.In/c3*1-3-4-5-6(2)8-7(9)10;/h3*6H,3-5H2,1-2H3,(H2,8,9,10);/q;;;+3/p-3
InChIKeyNXWJKFMIKXPCQG-UHFFFAOYSA-K
XLogP5.58
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.81
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tris(N-hexan-2-ylcarbamodithioate);indium(3+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium N-heptan-2-ylcarbamodithioate
CID 23720858
N-hexan-2-ylbutanamide
CID 64592038
O-propyl N-hexan-2-ylcarbamothioate
CID 87279810
tetradecan-2-ylthiourea
CID 21132755
N-hexan-2-ylacetamide;methane
CID 161054772
N-hexan-2-yl-2-methoxyacetamide
CID 64592486
1-amino-3-octan-2-ylthiourea
CID 61480356
1-butyl-3-heptan-2-ylthiourea
CID 19650957
N-[(2R)-hexan-2-yl]-2-methoxyacetamide
CID 24773041
N-dodecan-2-ylpropanamide
CID 174988669
N-(2-ethylhexyl)carbamodithioate;molybdenum
CID 174269614
2-cyano-N-[(2R)-hexan-2-yl]acetamide
CID 94372249

Frequently Asked Questions

What is the IUPAC name of tris(N-hexan-2-ylcarbamodithioate);indium(3+)?
The IUPAC name of tris(N-hexan-2-ylcarbamodithioate);indium(3+) (CID 159916706) is tris(N-hexan-2-ylcarbamodithioate);indium(3+).
What is the SMILES notation for tris(N-hexan-2-ylcarbamodithioate);indium(3+)?
The canonical SMILES for tris(N-hexan-2-ylcarbamodithioate);indium(3+) is CCCCC(C)NC(=S)[S-].CCCCC(C)NC(=S)[S-].CCCCC(C)NC(=S)[S-].[In+3].
What is the InChIKey of tris(N-hexan-2-ylcarbamodithioate);indium(3+)?
The InChIKey is NXWJKFMIKXPCQG-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H15NS2.In/c3*1-3-4-5-6(2)8-7(9)10;/h3*6H,3-5H2,1-2H3,(H2,8,9,10);/q;;;+3/p-3.
What are the key properties of tris(N-hexan-2-ylcarbamodithioate);indium(3+)?
tris(N-hexan-2-ylcarbamodithioate);indium(3+) has a molecular weight of 643.81 g/mol, XLogP of 5.58, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N-hexan-2-ylcarbamodithioate);indium(3+) is sourced from PubChem (CID 159916706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).