zinc;N-octadecyl-N-propan-2-ylcarbamothioate;carbamothioate

C23H46N2O2S2Zn — CID 87780648

IUPACzinc;N-octadecyl-N-propan-2-ylcarbamothioate;carbamothioate
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)[S-])C(C)C.NC(=O)[S-].[Zn+2]
InChIInChI=1S/C22H45NOS.CH3NOS.Zn/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(21(2)3)22(24)25;2-1(3)4;/h21H,4-20H2,1-3H3,(H,24,25);(H3,2,3,4);/q;;+2/p-2
InChIKeyVXTFUJBOSUAAHE-UHFFFAOYSA-L
MW512.16 g/mol
LogP7.23
Rot. Bonds18

About zinc;N-octadecyl-N-propan-2-ylcarbamothioate;carbamothioate

zinc;N-octadecyl-N-propan-2-ylcarbamothioate;carbamothioate (PubChem CID 87780648) has the molecular formula C23H46N2O2S2Zn and a molecular weight of 512.16 g/mol. Its IUPAC name is zinc;N-octadecyl-N-propan-2-ylcarbamothioate;carbamothioate.

Molecular Properties

Compound Namezinc;N-octadecyl-N-propan-2-ylcarbamothioate;carbamothioate
PubChem CID87780648
Molecular FormulaC23H46N2O2S2Zn
Molecular Weight512.16 g/mol
Exact Mass510.23
IUPAC Namezinc;N-octadecyl-N-propan-2-ylcarbamothioate;carbamothioate
SMILESCCCCCCCCCCCCCCCCCCN(C(=O)[S-])C(C)C.NC(=O)[S-].[Zn+2]
InChIInChI=1S/C22H45NOS.CH3NOS.Zn/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(21(2)3)22(24)25;2-1(3)4;/h21H,4-20H2,1-3H3,(H,24,25);(H3,2,3,4);/q;;+2/p-2
InChIKeyVXTFUJBOSUAAHE-UHFFFAOYSA-L
XLogP7.23
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.16
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

magnesium;N,N-dioctylcarbamothioate;carbamothioate
CID 87707575
octadecyl(propan-2-yl)carbamothioic S-acid
CID 87780649
cadmium(2+);bis(N-dodecyl-N-propan-2-ylcarbamodithioate)
CID 160525594
3-oxo-N-pentyl-N-propan-2-ylbutanamide
CID 60952085
1-ethyl-1-methyl-3-pentyl-3-propan-2-ylurea
CID 116654960
sodium N,N-dioctylcarbamothioate
CID 87721857
butyl(propan-2-yl)carbamic acid
CID 87287717
2-carbamothioyl-2-methyl-N-pentyl-N-propan-2-ylbutanamide
CID 114292127
N-heptan-2-yl-N-hexylbutanamide
CID 89281566
1-chloro-1-hexylurea
CID 175264526
calcium;N,N-dibutylcarbamothioate;carbamothioate
CID 118002498
N-dodecyl-N-propan-2-yltetradecan-1-amine
CID 87516029

Frequently Asked Questions

What is the IUPAC name of zinc;N-octadecyl-N-propan-2-ylcarbamothioate;carbamothioate?
The IUPAC name of zinc;N-octadecyl-N-propan-2-ylcarbamothioate;carbamothioate (CID 87780648) is zinc;N-octadecyl-N-propan-2-ylcarbamothioate;carbamothioate.
What is the SMILES notation for zinc;N-octadecyl-N-propan-2-ylcarbamothioate;carbamothioate?
The canonical SMILES for zinc;N-octadecyl-N-propan-2-ylcarbamothioate;carbamothioate is CCCCCCCCCCCCCCCCCCN(C(=O)[S-])C(C)C.NC(=O)[S-].[Zn+2].
What is the InChIKey of zinc;N-octadecyl-N-propan-2-ylcarbamothioate;carbamothioate?
The InChIKey is VXTFUJBOSUAAHE-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H45NOS.CH3NOS.Zn/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(21(2)3)22(24)25;2-1(3)4;/h21H,4-20H2,1-3H3,(H,24,25);(H3,2,3,4);/q;;+2/p-2.
What are the key properties of zinc;N-octadecyl-N-propan-2-ylcarbamothioate;carbamothioate?
zinc;N-octadecyl-N-propan-2-ylcarbamothioate;carbamothioate has a molecular weight of 512.16 g/mol, XLogP of 7.23, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;N-octadecyl-N-propan-2-ylcarbamothioate;carbamothioate is sourced from PubChem (CID 87780648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).