ethane;[6-[(4-ethynylphenyl)methoxy]-2-methylidenehexyl] N-methylmethanimidothioate

C22H35NOS — CID 145231583

IUPACethane;[6-[(4-ethynylphenyl)methoxy]-2-methylidenehexyl] N-methylmethanimidothioate
SMILESC#Cc1ccc(COCCCCC(=C)CS/C=N/C)cc1.CC.CC
InChIInChI=1S/C18H23NOS.2C2H6/c1-4-17-8-10-18(11-9-17)13-20-12-6-5-7-16(2)14-21-15-19-3;2*1-2/h1,8-11,15H,2,5-7,12-14H2,3H3;2*1-2H3/b19-15+;;
InChIKeyCEHUGSFCSVJAOC-WTBAQZMLSA-N
MW361.60 g/mol
LogP6.35
Rot. Bonds10

About ethane;[6-[(4-ethynylphenyl)methoxy]-2-methylidenehexyl] N-methylmethanimidothioate

ethane;[6-[(4-ethynylphenyl)methoxy]-2-methylidenehexyl] N-methylmethanimidothioate (PubChem CID 145231583) has the molecular formula C22H35NOS and a molecular weight of 361.60 g/mol. Its IUPAC name is ethane;[6-[(4-ethynylphenyl)methoxy]-2-methylidenehexyl] N-methylmethanimidothioate.

Molecular Properties

Compound Nameethane;[6-[(4-ethynylphenyl)methoxy]-2-methylidenehexyl] N-methylmethanimidothioate
PubChem CID145231583
Molecular FormulaC22H35NOS
Molecular Weight361.60 g/mol
Exact Mass361.24
IUPAC Nameethane;[6-[(4-ethynylphenyl)methoxy]-2-methylidenehexyl] N-methylmethanimidothioate
SMILESC#Cc1ccc(COCCCCC(=C)CS/C=N/C)cc1.CC.CC
InChIInChI=1S/C18H23NOS.2C2H6/c1-4-17-8-10-18(11-9-17)13-20-12-6-5-7-16(2)14-21-15-19-3;2*1-2/h1,8-11,15H,2,5-7,12-14H2,3H3;2*1-2H3/b19-15+;;
InChIKeyCEHUGSFCSVJAOC-WTBAQZMLSA-N
XLogP6.35
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.60
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(buta-1,3-dien-2-yloxymethyl)-4-ethynylbenzene;ethane
CID 143570593
1-(ethoxymethyl)-4-ethynylbenzene
CID 86643750
1-ethynyl-4-(10-methyl-2-methylideneundec-10-enyl)benzene
CID 143141730
1-ethynyl-4-(methoxymethoxymethyl)benzene
CID 14481693
8-methylnon-8-enoxymethylbenzene
CID 10776845
ethane;N-[2-methyl-7-[(4-methylphenyl)methoxy]hept-2-en-3-yl]ethanimine
CID 142240528
4-(pentoxymethyl)benzonitrile
CID 43275136
7-(2-methylprop-2-enoxy)heptoxymethylbenzene
CID 19780192
(4-ethynylphenyl)methoxy-dimethylsilane
CID 174611884
6-[(4-chlorophenyl)methoxy]hexan-2-one
CID 65126289
N'-hydroxy-5-[(4-methoxyphenyl)methoxy]pentanimidamide
CID 54965654
(2Z)-2-ethylidene-6-phenylmethoxyhexanoic acid
CID 102373802

Frequently Asked Questions

What is the IUPAC name of ethane;[6-[(4-ethynylphenyl)methoxy]-2-methylidenehexyl] N-methylmethanimidothioate?
The IUPAC name of ethane;[6-[(4-ethynylphenyl)methoxy]-2-methylidenehexyl] N-methylmethanimidothioate (CID 145231583) is ethane;[6-[(4-ethynylphenyl)methoxy]-2-methylidenehexyl] N-methylmethanimidothioate.
What is the SMILES notation for ethane;[6-[(4-ethynylphenyl)methoxy]-2-methylidenehexyl] N-methylmethanimidothioate?
The canonical SMILES for ethane;[6-[(4-ethynylphenyl)methoxy]-2-methylidenehexyl] N-methylmethanimidothioate is C#Cc1ccc(COCCCCC(=C)CS/C=N/C)cc1.CC.CC.
What is the InChIKey of ethane;[6-[(4-ethynylphenyl)methoxy]-2-methylidenehexyl] N-methylmethanimidothioate?
The InChIKey is CEHUGSFCSVJAOC-WTBAQZMLSA-N. The full InChI is InChI=1S/C18H23NOS.2C2H6/c1-4-17-8-10-18(11-9-17)13-20-12-6-5-7-16(2)14-21-15-19-3;2*1-2/h1,8-11,15H,2,5-7,12-14H2,3H3;2*1-2H3/b19-15+;;.
What are the key properties of ethane;[6-[(4-ethynylphenyl)methoxy]-2-methylidenehexyl] N-methylmethanimidothioate?
ethane;[6-[(4-ethynylphenyl)methoxy]-2-methylidenehexyl] N-methylmethanimidothioate has a molecular weight of 361.60 g/mol, XLogP of 6.35, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[6-[(4-ethynylphenyl)methoxy]-2-methylidenehexyl] N-methylmethanimidothioate is sourced from PubChem (CID 145231583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).