(didodecylamino) carbamodithioate

C25H52N2S2 — CID 88625724

IUPAC(didodecylamino) carbamodithioate
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)SC(N)=S
InChIInChI=1S/C25H52N2S2/c1-3-5-7-9-11-13-15-17-19-21-23-27(29-25(26)28)24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3,(H2,26,28)
InChIKeyLSEPEUPPECDRSC-UHFFFAOYSA-N
MW444.84 g/mol
LogP9.02
Rot. Bonds23

About (didodecylamino) carbamodithioate

(didodecylamino) carbamodithioate (PubChem CID 88625724) has the molecular formula C25H52N2S2 and a molecular weight of 444.84 g/mol. Its IUPAC name is (didodecylamino) carbamodithioate.

Molecular Properties

Compound Name(didodecylamino) carbamodithioate
PubChem CID88625724
Molecular FormulaC25H52N2S2
Molecular Weight444.84 g/mol
Exact Mass444.36
IUPAC Name(didodecylamino) carbamodithioate
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)SC(N)=S
InChIInChI=1S/C25H52N2S2/c1-3-5-7-9-11-13-15-17-19-21-23-27(29-25(26)28)24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3,(H2,26,28)
InChIKeyLSEPEUPPECDRSC-UHFFFAOYSA-N
XLogP9.02
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.84
LogP ≤ 59.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-heptyl-1-methylthiourea
CID 10241584
heptyl carbamodithioate
CID 3738854
3-[dodecyl(methyl)amino]propanethioamide
CID 63515133
1-pentyl-1-sulfanylthiourea
CID 175064271
3-[decyl(methyl)amino]butanethioamide
CID 63512531
3-[hexyl(methyl)amino]butanethioamide
CID 63223651
N-amino-N-heptylhydroxylamine;molecular hydrogen
CID 143337446
(diheptylamino)methanol;hydrazine
CID 162096205
CID 22164562
CID 22164562
sodium;hydride;octyl carbamodithioate
CID 175140209
[dodecyl(hydroxymethyl)amino]methanol
CID 19019052
[hexyl(hydroxymethyl)amino]methanol
CID 18004283

Frequently Asked Questions

What is the IUPAC name of (didodecylamino) carbamodithioate?
The IUPAC name of (didodecylamino) carbamodithioate (CID 88625724) is (didodecylamino) carbamodithioate.
What is the SMILES notation for (didodecylamino) carbamodithioate?
The canonical SMILES for (didodecylamino) carbamodithioate is CCCCCCCCCCCCN(CCCCCCCCCCCC)SC(N)=S.
What is the InChIKey of (didodecylamino) carbamodithioate?
The InChIKey is LSEPEUPPECDRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52N2S2/c1-3-5-7-9-11-13-15-17-19-21-23-27(29-25(26)28)24-22-20-18-16-14-12-10-8-6-4-2/h3-24H2,1-2H3,(H2,26,28).
What are the key properties of (didodecylamino) carbamodithioate?
(didodecylamino) carbamodithioate has a molecular weight of 444.84 g/mol, XLogP of 9.02, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (didodecylamino) carbamodithioate is sourced from PubChem (CID 88625724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).