cadmium(2+);bis(N-dodecyl-N-propan-2-ylcarbamodithioate)

C32H64CdN2S4 — CID 160525594

IUPACcadmium(2+);bis(N-dodecyl-N-propan-2-ylcarbamodithioate)
SMILESCCCCCCCCCCCCN(C(=S)[S-])C(C)C.CCCCCCCCCCCCN(C(=S)[S-])C(C)C.[Cd+2]
InChIInChI=1S/2C16H33NS2.Cd/c2*1-4-5-6-7-8-9-10-11-12-13-14-17(15(2)3)16(18)19;/h2*15H,4-14H2,1-3H3,(H,18,19);/q;;+2/p-2
InChIKeyQUVPQTJIBXSGLG-UHFFFAOYSA-L
MW717.56 g/mol
LogP10.90
Rot. Bonds24

About cadmium(2+);bis(N-dodecyl-N-propan-2-ylcarbamodithioate)

cadmium(2+);bis(N-dodecyl-N-propan-2-ylcarbamodithioate) (PubChem CID 160525594) has the molecular formula C32H64CdN2S4 and a molecular weight of 717.56 g/mol. Its IUPAC name is cadmium(2+);bis(N-dodecyl-N-propan-2-ylcarbamodithioate).

Molecular Properties

Compound Namecadmium(2+);bis(N-dodecyl-N-propan-2-ylcarbamodithioate)
PubChem CID160525594
Molecular FormulaC32H64CdN2S4
Molecular Weight717.56 g/mol
Exact Mass718.30
IUPAC Namecadmium(2+);bis(N-dodecyl-N-propan-2-ylcarbamodithioate)
SMILESCCCCCCCCCCCCN(C(=S)[S-])C(C)C.CCCCCCCCCCCCN(C(=S)[S-])C(C)C.[Cd+2]
InChIInChI=1S/2C16H33NS2.Cd/c2*1-4-5-6-7-8-9-10-11-12-13-14-17(15(2)3)16(18)19;/h2*15H,4-14H2,1-3H3,(H,18,19);/q;;+2/p-2
InChIKeyQUVPQTJIBXSGLG-UHFFFAOYSA-L
XLogP10.90
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.56
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 22164562
CID 22164562
3-ethyl-1-pentyl-1-propan-2-ylthiourea
CID 115594194
zinc;N-octadecyl-N-propan-2-ylcarbamothioate;carbamothioate
CID 87780648
tetrakis(N,N-di(tetradecyl)carbamodithioate);molybdenum(4+)
CID 139855060
tetrakis(N-dodecyl-N-hexadecylcarbamodithioate);molybdenum(4+)
CID 141332595
hexakis(N,N-dihexylcarbamodithioate);molybdenum
CID 18926193
sodium N,N-dihexylcarbamodithioate
CID 23671974
octadecyl(propan-2-yl)carbamothioic S-acid
CID 87780649
bis(N,N-dipentylcarbamodithioate);zinc
CID 3544047
hexakis(N,N-di(tridecyl)carbamodithioate);molybdenum;sulfur monoxide
CID 19708628
N-dodecyl-N-propan-2-yltetradecan-1-amine
CID 87516029
tetrakis(N,N-didecylcarbamodithioate);tris(oxomolybdenum(4+));tetrasulfide
CID 22989162

Frequently Asked Questions

What is the IUPAC name of cadmium(2+);bis(N-dodecyl-N-propan-2-ylcarbamodithioate)?
The IUPAC name of cadmium(2+);bis(N-dodecyl-N-propan-2-ylcarbamodithioate) (CID 160525594) is cadmium(2+);bis(N-dodecyl-N-propan-2-ylcarbamodithioate).
What is the SMILES notation for cadmium(2+);bis(N-dodecyl-N-propan-2-ylcarbamodithioate)?
The canonical SMILES for cadmium(2+);bis(N-dodecyl-N-propan-2-ylcarbamodithioate) is CCCCCCCCCCCCN(C(=S)[S-])C(C)C.CCCCCCCCCCCCN(C(=S)[S-])C(C)C.[Cd+2].
What is the InChIKey of cadmium(2+);bis(N-dodecyl-N-propan-2-ylcarbamodithioate)?
The InChIKey is QUVPQTJIBXSGLG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H33NS2.Cd/c2*1-4-5-6-7-8-9-10-11-12-13-14-17(15(2)3)16(18)19;/h2*15H,4-14H2,1-3H3,(H,18,19);/q;;+2/p-2.
What are the key properties of cadmium(2+);bis(N-dodecyl-N-propan-2-ylcarbamodithioate)?
cadmium(2+);bis(N-dodecyl-N-propan-2-ylcarbamodithioate) has a molecular weight of 717.56 g/mol, XLogP of 10.90, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium(2+);bis(N-dodecyl-N-propan-2-ylcarbamodithioate) is sourced from PubChem (CID 160525594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).