S-[[2-(methylideneamino)phenyl]sulfanylmethyl] 2-(2-ethylsulfanylhex-1-en-3-ylamino)propanethioate

C19H28N2OS3 — CID 142992117

IUPACS-[[2-(methylideneamino)phenyl]sulfanylmethyl] 2-(2-ethylsulfanylhex-1-en-3-ylamino)propanethioate
SMILESC=Nc1ccccc1SCSC(=O)C(C)NC(CCC)C(=C)SCC
InChIInChI=1S/C19H28N2OS3/c1-6-10-16(15(4)23-7-2)21-14(3)19(22)25-13-24-18-12-9-8-11-17(18)20-5/h8-9,11-12,14,16,21H,4-7,10,13H2,1-3H3
InChIKeyYTFUSHHPLZVECP-UHFFFAOYSA-N
MW396.65 g/mol
LogP5.74
Rot. Bonds12

About S-[[2-(methylideneamino)phenyl]sulfanylmethyl] 2-(2-ethylsulfanylhex-1-en-3-ylamino)propanethioate

S-[[2-(methylideneamino)phenyl]sulfanylmethyl] 2-(2-ethylsulfanylhex-1-en-3-ylamino)propanethioate (PubChem CID 142992117) has the molecular formula C19H28N2OS3 and a molecular weight of 396.65 g/mol. Its IUPAC name is S-[[2-(methylideneamino)phenyl]sulfanylmethyl] 2-(2-ethylsulfanylhex-1-en-3-ylamino)propanethioate.

Molecular Properties

Compound NameS-[[2-(methylideneamino)phenyl]sulfanylmethyl] 2-(2-ethylsulfanylhex-1-en-3-ylamino)propanethioate
PubChem CID142992117
Molecular FormulaC19H28N2OS3
Molecular Weight396.65 g/mol
Exact Mass396.14
IUPAC NameS-[[2-(methylideneamino)phenyl]sulfanylmethyl] 2-(2-ethylsulfanylhex-1-en-3-ylamino)propanethioate
SMILESC=Nc1ccccc1SCSC(=O)C(C)NC(CCC)C(=C)SCC
InChIInChI=1S/C19H28N2OS3/c1-6-10-16(15(4)23-7-2)21-14(3)19(22)25-13-24-18-12-9-8-11-17(18)20-5/h8-9,11-12,14,16,21H,4-7,10,13H2,1-3H3
InChIKeyYTFUSHHPLZVECP-UHFFFAOYSA-N
XLogP5.74
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.65
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-hydrazinyl-N-[2-[2-(methylideneamino)phenyl]sulfanylethyl]-2-oxohexanamide
CID 143418669
S-ethyl 2-methylpentanethioate
CID 13181359
2-(benzhydrylamino)pentanoic acid
CID 65055273
S-ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanethioate
CID 11096246
(2R)-2-(2-methylpentanoylamino)-2-phenylacetic acid
CID 61144889
1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(methylamino)pentan-1-one
CID 76974159
ethylsulfanyl-[(1S)-1-phenylprop-2-enyl]sulfanylmethanone
CID 102006743
2-ethoxy-N-[[2-(methylideneamino)phenyl]sulfanylmethyl]ethanamine
CID 145376091
N-[(1R)-2-hydroxy-1-phenylethyl]-2-methylpentanamide
CID 113258887
2-[(1-hydroxy-1-phenylpropan-2-yl)amino]pentanoic acid
CID 82312104
ethyl (2S)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate
CID 69028409
2-methyl-N-phenylpentanamide
CID 4627801

Frequently Asked Questions

What is the IUPAC name of S-[[2-(methylideneamino)phenyl]sulfanylmethyl] 2-(2-ethylsulfanylhex-1-en-3-ylamino)propanethioate?
The IUPAC name of S-[[2-(methylideneamino)phenyl]sulfanylmethyl] 2-(2-ethylsulfanylhex-1-en-3-ylamino)propanethioate (CID 142992117) is S-[[2-(methylideneamino)phenyl]sulfanylmethyl] 2-(2-ethylsulfanylhex-1-en-3-ylamino)propanethioate.
What is the SMILES notation for S-[[2-(methylideneamino)phenyl]sulfanylmethyl] 2-(2-ethylsulfanylhex-1-en-3-ylamino)propanethioate?
The canonical SMILES for S-[[2-(methylideneamino)phenyl]sulfanylmethyl] 2-(2-ethylsulfanylhex-1-en-3-ylamino)propanethioate is C=Nc1ccccc1SCSC(=O)C(C)NC(CCC)C(=C)SCC.
What is the InChIKey of S-[[2-(methylideneamino)phenyl]sulfanylmethyl] 2-(2-ethylsulfanylhex-1-en-3-ylamino)propanethioate?
The InChIKey is YTFUSHHPLZVECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2OS3/c1-6-10-16(15(4)23-7-2)21-14(3)19(22)25-13-24-18-12-9-8-11-17(18)20-5/h8-9,11-12,14,16,21H,4-7,10,13H2,1-3H3.
What are the key properties of S-[[2-(methylideneamino)phenyl]sulfanylmethyl] 2-(2-ethylsulfanylhex-1-en-3-ylamino)propanethioate?
S-[[2-(methylideneamino)phenyl]sulfanylmethyl] 2-(2-ethylsulfanylhex-1-en-3-ylamino)propanethioate has a molecular weight of 396.65 g/mol, XLogP of 5.74, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-(methylideneamino)phenyl]sulfanylmethyl] 2-(2-ethylsulfanylhex-1-en-3-ylamino)propanethioate is sourced from PubChem (CID 142992117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).