octadecyl(prop-2-enyl)carbamodithioic acid

C22H43NS2 — CID 132820438

IUPACoctadecyl(prop-2-enyl)carbamodithioic acid
SMILESC=CCN(CCCCCCCCCCCCCCCCCC)C(=S)S
InChIInChI=1S/C22H43NS2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(20-4-2)22(24)25/h4H,2-3,5-21H2,1H3,(H,24,25)
InChIKeyPXCBMZNIRHYTIS-UHFFFAOYSA-N
MW385.73 g/mol
LogP7.95
Rot. Bonds19

About octadecyl(prop-2-enyl)carbamodithioic acid

octadecyl(prop-2-enyl)carbamodithioic acid (PubChem CID 132820438) has the molecular formula C22H43NS2 and a molecular weight of 385.73 g/mol. Its IUPAC name is octadecyl(prop-2-enyl)carbamodithioic acid.

Molecular Properties

Compound Nameoctadecyl(prop-2-enyl)carbamodithioic acid
PubChem CID132820438
Molecular FormulaC22H43NS2
Molecular Weight385.73 g/mol
Exact Mass385.28
IUPAC Nameoctadecyl(prop-2-enyl)carbamodithioic acid
SMILESC=CCN(CCCCCCCCCCCCCCCCCC)C(=S)S
InChIInChI=1S/C22H43NS2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(20-4-2)22(24)25/h4H,2-3,5-21H2,1H3,(H,24,25)
InChIKeyPXCBMZNIRHYTIS-UHFFFAOYSA-N
XLogP7.95
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.73
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

pentyl(prop-2-enyl)carbamodithioic acid
CID 87918210
1-heptyl-1-prop-2-enylthiourea
CID 20555248
di(hexacosyl)carbamodithioic acid
CID 154512280
dioctylcarbamodithioic acid;hydrate
CID 174703129
butyl(pentyl)carbamodithioic acid;copper
CID 174686574
dipentylcarbamodithioic acid;sulfur monoxide
CID 158394198
N-methyl-N-prop-2-enylhexadecan-1-amine
CID 100953658
CID 22164562
CID 22164562
N-methyl-N-prop-2-enyloctadecan-1-amine;hydrochloride
CID 173181442
tetrakis(N-dodecyl-N-hexadecylcarbamodithioate);molybdenum(4+)
CID 141332595
hexakis(N,N-dihexylcarbamodithioate);molybdenum
CID 18926193
tetrakis(N,N-di(tetradecyl)carbamodithioate);molybdenum(4+)
CID 139855060

Frequently Asked Questions

What is the IUPAC name of octadecyl(prop-2-enyl)carbamodithioic acid?
The IUPAC name of octadecyl(prop-2-enyl)carbamodithioic acid (CID 132820438) is octadecyl(prop-2-enyl)carbamodithioic acid.
What is the SMILES notation for octadecyl(prop-2-enyl)carbamodithioic acid?
The canonical SMILES for octadecyl(prop-2-enyl)carbamodithioic acid is C=CCN(CCCCCCCCCCCCCCCCCC)C(=S)S.
What is the InChIKey of octadecyl(prop-2-enyl)carbamodithioic acid?
The InChIKey is PXCBMZNIRHYTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43NS2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23(20-4-2)22(24)25/h4H,2-3,5-21H2,1H3,(H,24,25).
What are the key properties of octadecyl(prop-2-enyl)carbamodithioic acid?
octadecyl(prop-2-enyl)carbamodithioic acid has a molecular weight of 385.73 g/mol, XLogP of 7.95, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl(prop-2-enyl)carbamodithioic acid is sourced from PubChem (CID 132820438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).