[[(Z)-4-(methylideneamino)-4-[2-(2-methylsulfanylphenyl)azepan-1-yl]but-3-en-2-ylidene]amino]methanamine

C19H28N4S — CID 174023152

IUPAC[[(Z)-4-(methylideneamino)-4-[2-(2-methylsulfanylphenyl)azepan-1-yl]but-3-en-2-ylidene]amino]methanamine
SMILESC=N/C(=C\C(C)=NCN)N1CCCCCC1c1ccccc1SC
InChIInChI=1S/C19H28N4S/c1-15(22-14-20)13-19(21-2)23-12-8-4-5-10-17(23)16-9-6-7-11-18(16)24-3/h6-7,9,11,13,17H,2,4-5,8,10,12,14,20H2,1,3H3/b19-13+,22-15?
InChIKeyKRCDNHMLBKNXJV-HOZMUACFSA-N
MW344.53 g/mol
LogP4.24
Rot. Bonds6

About [[(Z)-4-(methylideneamino)-4-[2-(2-methylsulfanylphenyl)azepan-1-yl]but-3-en-2-ylidene]amino]methanamine

[[(Z)-4-(methylideneamino)-4-[2-(2-methylsulfanylphenyl)azepan-1-yl]but-3-en-2-ylidene]amino]methanamine (PubChem CID 174023152) has the molecular formula C19H28N4S and a molecular weight of 344.53 g/mol. Its IUPAC name is [[(Z)-4-(methylideneamino)-4-[2-(2-methylsulfanylphenyl)azepan-1-yl]but-3-en-2-ylidene]amino]methanamine.

Molecular Properties

Compound Name[[(Z)-4-(methylideneamino)-4-[2-(2-methylsulfanylphenyl)azepan-1-yl]but-3-en-2-ylidene]amino]methanamine
PubChem CID174023152
Molecular FormulaC19H28N4S
Molecular Weight344.53 g/mol
Exact Mass344.20
IUPAC Name[[(Z)-4-(methylideneamino)-4-[2-(2-methylsulfanylphenyl)azepan-1-yl]but-3-en-2-ylidene]amino]methanamine
SMILESC=N/C(=C\C(C)=NCN)N1CCCCCC1c1ccccc1SC
InChIInChI=1S/C19H28N4S/c1-15(22-14-20)13-19(21-2)23-12-8-4-5-10-17(23)16-9-6-7-11-18(16)24-3/h6-7,9,11,13,17H,2,4-5,8,10,12,14,20H2,1,3H3/b19-13+,22-15?
InChIKeyKRCDNHMLBKNXJV-HOZMUACFSA-N
XLogP4.24
TPSA53.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.53
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 130476257
4-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 130476198
tert-butyl N-methyl-N-[2-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 130476222
(2S)-2-(2-methylsulfanylphenyl)azepan-1-ium
CID 7048294
[2-(chloromethyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 116639289
(2S)-2-(2-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide
CID 93076875
1-(2-methylsulfanylphenyl)pyrrolidine
CID 67751478
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 112810410
[2-(2-chloroethyl)piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 79205658
2-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]ethanone
CID 119336658
1-(2-phenylpiperidin-1-yl)ethanethione
CID 150861838
3-chloro-N-(3-iminopropyl)-4-[4-[(Z)-3-(methylaminomethylimino)-1-(methylideneamino)but-1-enyl]-1,4-oxazepan-3-yl]aniline
CID 174001169

Frequently Asked Questions

What is the IUPAC name of [[(Z)-4-(methylideneamino)-4-[2-(2-methylsulfanylphenyl)azepan-1-yl]but-3-en-2-ylidene]amino]methanamine?
The IUPAC name of [[(Z)-4-(methylideneamino)-4-[2-(2-methylsulfanylphenyl)azepan-1-yl]but-3-en-2-ylidene]amino]methanamine (CID 174023152) is [[(Z)-4-(methylideneamino)-4-[2-(2-methylsulfanylphenyl)azepan-1-yl]but-3-en-2-ylidene]amino]methanamine.
What is the SMILES notation for [[(Z)-4-(methylideneamino)-4-[2-(2-methylsulfanylphenyl)azepan-1-yl]but-3-en-2-ylidene]amino]methanamine?
The canonical SMILES for [[(Z)-4-(methylideneamino)-4-[2-(2-methylsulfanylphenyl)azepan-1-yl]but-3-en-2-ylidene]amino]methanamine is C=N/C(=C\C(C)=NCN)N1CCCCCC1c1ccccc1SC.
What is the InChIKey of [[(Z)-4-(methylideneamino)-4-[2-(2-methylsulfanylphenyl)azepan-1-yl]but-3-en-2-ylidene]amino]methanamine?
The InChIKey is KRCDNHMLBKNXJV-HOZMUACFSA-N. The full InChI is InChI=1S/C19H28N4S/c1-15(22-14-20)13-19(21-2)23-12-8-4-5-10-17(23)16-9-6-7-11-18(16)24-3/h6-7,9,11,13,17H,2,4-5,8,10,12,14,20H2,1,3H3/b19-13+,22-15?.
What are the key properties of [[(Z)-4-(methylideneamino)-4-[2-(2-methylsulfanylphenyl)azepan-1-yl]but-3-en-2-ylidene]amino]methanamine?
[[(Z)-4-(methylideneamino)-4-[2-(2-methylsulfanylphenyl)azepan-1-yl]but-3-en-2-ylidene]amino]methanamine has a molecular weight of 344.53 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(Z)-4-(methylideneamino)-4-[2-(2-methylsulfanylphenyl)azepan-1-yl]but-3-en-2-ylidene]amino]methanamine is sourced from PubChem (CID 174023152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).