N,N'-didodecylheptanedithioamide

C31H62N2S2 — CID 23451988

IUPACN,N'-didodecylheptanedithioamide
SMILESCCCCCCCCCCCCNC(=S)CCCCCC(=S)NCCCCCCCCCCCC
InChIInChI=1S/C31H62N2S2/c1-3-5-7-9-11-13-15-17-19-24-28-32-30(34)26-22-21-23-27-31(35)33-29-25-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyJHLZMWVLNJWXNT-UHFFFAOYSA-N
MW526.99 g/mol
LogP10.61
Rot. Bonds28

About N,N'-didodecylheptanedithioamide

N,N'-didodecylheptanedithioamide (PubChem CID 23451988) has the molecular formula C31H62N2S2 and a molecular weight of 526.99 g/mol. Its IUPAC name is N,N'-didodecylheptanedithioamide.

Molecular Properties

Compound NameN,N'-didodecylheptanedithioamide
PubChem CID23451988
Molecular FormulaC31H62N2S2
Molecular Weight526.99 g/mol
Exact Mass526.44
IUPAC NameN,N'-didodecylheptanedithioamide
SMILESCCCCCCCCCCCCNC(=S)CCCCCC(=S)NCCCCCCCCCCCC
InChIInChI=1S/C31H62N2S2/c1-3-5-7-9-11-13-15-17-19-24-28-32-30(34)26-22-21-23-27-31(35)33-29-25-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3,(H,32,34)(H,33,35)
InChIKeyJHLZMWVLNJWXNT-UHFFFAOYSA-N
XLogP10.61
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.99
LogP ≤ 510.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butylheptanethioamide
CID 88529052
tetrakis(N-hexylcarbamodithioate);molybdenum(4+)
CID 157134437
1-butyl-3-heptylthiourea
CID 19650868
1-hexyl-3-(hexylcarbamothioylamino)thiourea
CID 71356977
N-prop-2-ynyloctanethioamide
CID 169094147
N-hydroxyhexanethioamide
CID 15073587
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-[7-(dodecanoylamino)heptyl]dodecanamide
CID 4580774
N-[4-(heptanoylamino)butyl]heptanamide
CID 3363703
1-dodecyl-3-methylthiourea
CID 5151745
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
octylcarbamothioylazanium bromide
CID 172750570

Frequently Asked Questions

What is the IUPAC name of N,N'-didodecylheptanedithioamide?
The IUPAC name of N,N'-didodecylheptanedithioamide (CID 23451988) is N,N'-didodecylheptanedithioamide.
What is the SMILES notation for N,N'-didodecylheptanedithioamide?
The canonical SMILES for N,N'-didodecylheptanedithioamide is CCCCCCCCCCCCNC(=S)CCCCCC(=S)NCCCCCCCCCCCC.
What is the InChIKey of N,N'-didodecylheptanedithioamide?
The InChIKey is JHLZMWVLNJWXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62N2S2/c1-3-5-7-9-11-13-15-17-19-24-28-32-30(34)26-22-21-23-27-31(35)33-29-25-20-18-16-14-12-10-8-6-4-2/h3-29H2,1-2H3,(H,32,34)(H,33,35).
What are the key properties of N,N'-didodecylheptanedithioamide?
N,N'-didodecylheptanedithioamide has a molecular weight of 526.99 g/mol, XLogP of 10.61, 28 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-didodecylheptanedithioamide is sourced from PubChem (CID 23451988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).