1-[(1Z)-3,3-dimethyl-2-(methylideneamino)penta-1,4-dienyl]sulfanyl-N-propylsulfanylmethanamine

C12H22N2S2 — CID 138701327

IUPAC1-[(1Z)-3,3-dimethyl-2-(methylideneamino)penta-1,4-dienyl]sulfanyl-N-propylsulfanylmethanamine
SMILESC=CC(C)(C)/C(=C/SCNSCCC)N=C
InChIInChI=1S/C12H22N2S2/c1-6-8-16-14-10-15-9-11(13-5)12(3,4)7-2/h7,9,14H,2,5-6,8,10H2,1,3-4H3/b11-9-
InChIKeyNSWNMAJPCCGSAD-LUAWRHEFSA-N
MW258.46 g/mol
LogP4.08
Rot. Bonds9

About 1-[(1Z)-3,3-dimethyl-2-(methylideneamino)penta-1,4-dienyl]sulfanyl-N-propylsulfanylmethanamine

1-[(1Z)-3,3-dimethyl-2-(methylideneamino)penta-1,4-dienyl]sulfanyl-N-propylsulfanylmethanamine (PubChem CID 138701327) has the molecular formula C12H22N2S2 and a molecular weight of 258.46 g/mol. Its IUPAC name is 1-[(1Z)-3,3-dimethyl-2-(methylideneamino)penta-1,4-dienyl]sulfanyl-N-propylsulfanylmethanamine.

Molecular Properties

Compound Name1-[(1Z)-3,3-dimethyl-2-(methylideneamino)penta-1,4-dienyl]sulfanyl-N-propylsulfanylmethanamine
PubChem CID138701327
Molecular FormulaC12H22N2S2
Molecular Weight258.46 g/mol
Exact Mass258.12
IUPAC Name1-[(1Z)-3,3-dimethyl-2-(methylideneamino)penta-1,4-dienyl]sulfanyl-N-propylsulfanylmethanamine
SMILESC=CC(C)(C)/C(=C/SCNSCCC)N=C
InChIInChI=1S/C12H22N2S2/c1-6-8-16-14-10-15-9-11(13-5)12(3,4)7-2/h7,9,14H,2,5-6,8,10H2,1,3-4H3/b11-9-
InChIKeyNSWNMAJPCCGSAD-LUAWRHEFSA-N
XLogP4.08
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(1Z)-3,3-dimethyl-2-(methylideneamino)penta-1,4-dienyl]sulfanyl-N-propylsulfanylmethanamine with MolForge

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Launch Full Analysis

Related Compounds

N-[(3Z)-4-propylsulfanylhexa-1,3,5-trien-3-yl]methanimine
CID 143106690
N-propylsulfanylnonan-1-amine
CID 150399571
N-propylsulfanylhydroxylamine
CID 122643605
4,4-dimethylhex-5-en-3-one
CID 10986231
N-[(1Z)-1-(5,5-dimethylhexylsulfanyl)buta-1,3-dien-2-yl]methanimine
CID 129076207
N-phenyl-N'-propylsulfanylethane-1,2-diamine
CID 123519901
3,3-difluorobut-1-ene;propane
CID 143721745
N-[(Z)-1-ethylsulfanylbut-1-en-2-yl]methanimine
CID 138672631
N-(3,3,3-trifluoropropylsulfanyl)dodecan-1-amine
CID 166765005
1-propylsulfanylpropane-1,1,2,2-tetrol
CID 54159409
3,3,5,5-tetramethylhepta-1,6-dien-4-one
CID 14528511
3,6-dimethylocta-1,7-diene-3,6-diol
CID 57150044

Frequently Asked Questions

What is the IUPAC name of 1-[(1Z)-3,3-dimethyl-2-(methylideneamino)penta-1,4-dienyl]sulfanyl-N-propylsulfanylmethanamine?
The IUPAC name of 1-[(1Z)-3,3-dimethyl-2-(methylideneamino)penta-1,4-dienyl]sulfanyl-N-propylsulfanylmethanamine (CID 138701327) is 1-[(1Z)-3,3-dimethyl-2-(methylideneamino)penta-1,4-dienyl]sulfanyl-N-propylsulfanylmethanamine.
What is the SMILES notation for 1-[(1Z)-3,3-dimethyl-2-(methylideneamino)penta-1,4-dienyl]sulfanyl-N-propylsulfanylmethanamine?
The canonical SMILES for 1-[(1Z)-3,3-dimethyl-2-(methylideneamino)penta-1,4-dienyl]sulfanyl-N-propylsulfanylmethanamine is C=CC(C)(C)/C(=C/SCNSCCC)N=C.
What is the InChIKey of 1-[(1Z)-3,3-dimethyl-2-(methylideneamino)penta-1,4-dienyl]sulfanyl-N-propylsulfanylmethanamine?
The InChIKey is NSWNMAJPCCGSAD-LUAWRHEFSA-N. The full InChI is InChI=1S/C12H22N2S2/c1-6-8-16-14-10-15-9-11(13-5)12(3,4)7-2/h7,9,14H,2,5-6,8,10H2,1,3-4H3/b11-9-.
What are the key properties of 1-[(1Z)-3,3-dimethyl-2-(methylideneamino)penta-1,4-dienyl]sulfanyl-N-propylsulfanylmethanamine?
1-[(1Z)-3,3-dimethyl-2-(methylideneamino)penta-1,4-dienyl]sulfanyl-N-propylsulfanylmethanamine has a molecular weight of 258.46 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1Z)-3,3-dimethyl-2-(methylideneamino)penta-1,4-dienyl]sulfanyl-N-propylsulfanylmethanamine is sourced from PubChem (CID 138701327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).