carbamothioic S-acid;dihexadecylcarbamothioic S-acid

C34H70N2O2S2 — CID 88597147

IUPACcarbamothioic S-acid;dihexadecylcarbamothioic S-acid
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)S.NC(=O)S
InChIInChI=1S/C33H67NOS.CH3NOS/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34(33(35)36)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2-1(3)4/h3-32H2,1-2H3,(H,35,36);(H3,2,3,4)
InChIKeyLXAIGLCNHWUMRQ-UHFFFAOYSA-N
MW603.08 g/mol
LogP12.30
Rot. Bonds30

About carbamothioic S-acid;dihexadecylcarbamothioic S-acid

carbamothioic S-acid;dihexadecylcarbamothioic S-acid (PubChem CID 88597147) has the molecular formula C34H70N2O2S2 and a molecular weight of 603.08 g/mol. Its IUPAC name is carbamothioic S-acid;dihexadecylcarbamothioic S-acid.

Molecular Properties

Compound Namecarbamothioic S-acid;dihexadecylcarbamothioic S-acid
PubChem CID88597147
Molecular FormulaC34H70N2O2S2
Molecular Weight603.08 g/mol
Exact Mass602.49
IUPAC Namecarbamothioic S-acid;dihexadecylcarbamothioic S-acid
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)S.NC(=O)S
InChIInChI=1S/C33H67NOS.CH3NOS/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34(33(35)36)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2-1(3)4/h3-32H2,1-2H3,(H,35,36);(H3,2,3,4)
InChIKeyLXAIGLCNHWUMRQ-UHFFFAOYSA-N
XLogP12.30
TPSA63.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.08
LogP ≤ 512.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

sodium;carbamothioic S-acid;dioctadecylcarbamothioic S-acid;hydride
CID 173324425
di(undecyl)carbamothioic S-acid
CID 87619632
didodecylcarbamothioic S-acid
CID 87178989
potassium;carbamothioic S-acid;dibutylcarbamothioic S-acid;hydride
CID 173323063
1-[6-[carbamoyl(octadecyl)amino]hexyl]-1-octadecylurea
CID 87213493
sodium;carbamothioic S-acid;dipropylcarbamothioic S-acid;hydride
CID 173333839
1-butyl-1-dodecylurea
CID 168918855
N',N'-dioctadecyloxamide
CID 54497742
N,N,N',N'-tetrahexyloxamide
CID 6424911
1-(4-aminobutyl)-1-octadecylurea
CID 139835772
magnesium;N,N-dioctylcarbamothioate;carbamothioate
CID 87707575
hexyl(octadecyl)carbamic acid
CID 87702094

Frequently Asked Questions

What is the IUPAC name of carbamothioic S-acid;dihexadecylcarbamothioic S-acid?
The IUPAC name of carbamothioic S-acid;dihexadecylcarbamothioic S-acid (CID 88597147) is carbamothioic S-acid;dihexadecylcarbamothioic S-acid.
What is the SMILES notation for carbamothioic S-acid;dihexadecylcarbamothioic S-acid?
The canonical SMILES for carbamothioic S-acid;dihexadecylcarbamothioic S-acid is CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)S.NC(=O)S.
What is the InChIKey of carbamothioic S-acid;dihexadecylcarbamothioic S-acid?
The InChIKey is LXAIGLCNHWUMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H67NOS.CH3NOS/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34(33(35)36)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2-1(3)4/h3-32H2,1-2H3,(H,35,36);(H3,2,3,4).
What are the key properties of carbamothioic S-acid;dihexadecylcarbamothioic S-acid?
carbamothioic S-acid;dihexadecylcarbamothioic S-acid has a molecular weight of 603.08 g/mol, XLogP of 12.30, 30 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioic S-acid;dihexadecylcarbamothioic S-acid is sourced from PubChem (CID 88597147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).