hexadecyl N,N-diethylcarbamimidothioate

C21H44N2S — CID 53437353

IUPAChexadecyl N,N-diethylcarbamimidothioate
SMILES[H]/N=C(\SCCCCCCCCCCCCCCCC)N(CC)CC
InChIInChI=1S/C21H44N2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21(22)23(5-2)6-3/h22H,4-20H2,1-3H3/b22-21-
InChIKeyGHBBCTCSXBQZON-DQRAZIAOSA-N
MW356.66 g/mol
LogP7.48
Rot. Bonds17

About hexadecyl N,N-diethylcarbamimidothioate

hexadecyl N,N-diethylcarbamimidothioate (PubChem CID 53437353) has the molecular formula C21H44N2S and a molecular weight of 356.66 g/mol. Its IUPAC name is hexadecyl N,N-diethylcarbamimidothioate.

Molecular Properties

Compound Namehexadecyl N,N-diethylcarbamimidothioate
PubChem CID53437353
Molecular FormulaC21H44N2S
Molecular Weight356.66 g/mol
Exact Mass356.32
IUPAC Namehexadecyl N,N-diethylcarbamimidothioate
SMILES[H]/N=C(\SCCCCCCCCCCCCCCCC)N(CC)CC
InChIInChI=1S/C21H44N2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21(22)23(5-2)6-3/h22H,4-20H2,1-3H3/b22-21-
InChIKeyGHBBCTCSXBQZON-DQRAZIAOSA-N
XLogP7.48
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.66
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

octyl N,N-diacetylcarbamimidothioate
CID 157107542
methyl N-methoxycarbonyl-N-(C-octylsulfanylcarbonimidoyl)carbamate
CID 159372658
3-(dimethylamino)propyl N,N-dibutylcarbamimidothioate
CID 149152534
undecylsulfanylformic acid
CID 140960974
hexyl carbamimidothioate;thiourea;hydrobromide
CID 159769059
S-heptadecyl ethanethioate
CID 540884
[(Z)-octadec-9-enyl] carbamimidothioate
CID 132599711
S-hexyl prop-2-enethioate
CID 57039086
S-hexyl 2,2,2-trifluoroethanethioate
CID 15212559
heptyl N,N-bis(2-cyanoethyl)carbamodithioate
CID 5228200
1-butyl-3,3-diethyl-1-methylguanidine;1-butyl-1,3,3-triethylguanidine
CID 175371086
CID 22121637
CID 22121637

Frequently Asked Questions

What is the IUPAC name of hexadecyl N,N-diethylcarbamimidothioate?
The IUPAC name of hexadecyl N,N-diethylcarbamimidothioate (CID 53437353) is hexadecyl N,N-diethylcarbamimidothioate.
What is the SMILES notation for hexadecyl N,N-diethylcarbamimidothioate?
The canonical SMILES for hexadecyl N,N-diethylcarbamimidothioate is [H]/N=C(\SCCCCCCCCCCCCCCCC)N(CC)CC.
What is the InChIKey of hexadecyl N,N-diethylcarbamimidothioate?
The InChIKey is GHBBCTCSXBQZON-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H44N2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21(22)23(5-2)6-3/h22H,4-20H2,1-3H3/b22-21-.
What are the key properties of hexadecyl N,N-diethylcarbamimidothioate?
hexadecyl N,N-diethylcarbamimidothioate has a molecular weight of 356.66 g/mol, XLogP of 7.48, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl N,N-diethylcarbamimidothioate is sourced from PubChem (CID 53437353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).