3-methylidene-N-pentadecanethioylpentadecanethioamide

C31H59NS2 — CID 159128183

IUPAC3-methylidene-N-pentadecanethioylpentadecanethioamide
SMILESC=C(CCCCCCCCCCCC)CC(=S)NC(=S)CCCCCCCCCCCCCC
InChIInChI=1S/C31H59NS2/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-30(33)32-31(34)28-29(3)26-24-22-20-18-15-13-11-9-7-5-2/h3-28H2,1-2H3,(H,32,33,34)
InChIKeyKGNRHWGCJNPSBH-UHFFFAOYSA-N
MW509.95 g/mol
LogP11.58
Rot. Bonds26

About 3-methylidene-N-pentadecanethioylpentadecanethioamide

3-methylidene-N-pentadecanethioylpentadecanethioamide (PubChem CID 159128183) has the molecular formula C31H59NS2 and a molecular weight of 509.95 g/mol. Its IUPAC name is 3-methylidene-N-pentadecanethioylpentadecanethioamide.

Molecular Properties

Compound Name3-methylidene-N-pentadecanethioylpentadecanethioamide
PubChem CID159128183
Molecular FormulaC31H59NS2
Molecular Weight509.95 g/mol
Exact Mass509.41
IUPAC Name3-methylidene-N-pentadecanethioylpentadecanethioamide
SMILESC=C(CCCCCCCCCCCC)CC(=S)NC(=S)CCCCCCCCCCCCCC
InChIInChI=1S/C31H59NS2/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-30(33)32-31(34)28-29(3)26-24-22-20-18-15-13-11-9-7-5-2/h3-28H2,1-2H3,(H,32,33,34)
InChIKeyKGNRHWGCJNPSBH-UHFFFAOYSA-N
XLogP11.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.95
LogP ≤ 511.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

6-methylidenedodecane
CID 21453027
6-methylidenetetradecane
CID 21477883
19-methylideneheptatriacontane;titanium
CID 174477367
4-methylidenenonadecane
CID 139983203
4-methylidenetricosane
CID 139983205
3,8-dimethylidenetetradecane
CID 173410299
8-methylidene-N-octyloctadecan-1-amine
CID 153397444
3-methylidenetetradecanoic acid
CID 89137857
3-methylidenedecane
CID 21453024
N-butylheptanethioamide
CID 88529052
N,N'-didodecylheptanedithioamide
CID 23451988
N-hydroxyhexanethioamide
CID 15073587

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-N-pentadecanethioylpentadecanethioamide?
The IUPAC name of 3-methylidene-N-pentadecanethioylpentadecanethioamide (CID 159128183) is 3-methylidene-N-pentadecanethioylpentadecanethioamide.
What is the SMILES notation for 3-methylidene-N-pentadecanethioylpentadecanethioamide?
The canonical SMILES for 3-methylidene-N-pentadecanethioylpentadecanethioamide is C=C(CCCCCCCCCCCC)CC(=S)NC(=S)CCCCCCCCCCCCCC.
What is the InChIKey of 3-methylidene-N-pentadecanethioylpentadecanethioamide?
The InChIKey is KGNRHWGCJNPSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H59NS2/c1-4-6-8-10-12-14-16-17-19-21-23-25-27-30(33)32-31(34)28-29(3)26-24-22-20-18-15-13-11-9-7-5-2/h3-28H2,1-2H3,(H,32,33,34).
What are the key properties of 3-methylidene-N-pentadecanethioylpentadecanethioamide?
3-methylidene-N-pentadecanethioylpentadecanethioamide has a molecular weight of 509.95 g/mol, XLogP of 11.58, 26 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-N-pentadecanethioylpentadecanethioamide is sourced from PubChem (CID 159128183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).