1-(isothiocyanatomethyl)-2-methoxybenzene;methane;(2-methoxyphenyl)methanamine

C18H24N2O2S — CID 158339606

IUPAC1-(isothiocyanatomethyl)-2-methoxybenzene;methane;(2-methoxyphenyl)methanamine
SMILESC.COc1ccccc1CN.COc1ccccc1CN=C=S
InChIInChI=1S/C9H9NOS.C8H11NO.CH4/c1-11-9-5-3-2-4-8(9)6-10-7-12;1-10-8-5-3-2-4-7(8)6-9;/h2-5H,6H2,1H3;2-5H,6,9H2,1H3;1H4
InChIKeyGQZOKKCEOACWCH-UHFFFAOYSA-N
MW332.47 g/mol
LogP4.09
Rot. Bonds5

About 1-(isothiocyanatomethyl)-2-methoxybenzene;methane;(2-methoxyphenyl)methanamine

1-(isothiocyanatomethyl)-2-methoxybenzene;methane;(2-methoxyphenyl)methanamine (PubChem CID 158339606) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-(isothiocyanatomethyl)-2-methoxybenzene;methane;(2-methoxyphenyl)methanamine.

Molecular Properties

Compound Name1-(isothiocyanatomethyl)-2-methoxybenzene;methane;(2-methoxyphenyl)methanamine
PubChem CID158339606
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name1-(isothiocyanatomethyl)-2-methoxybenzene;methane;(2-methoxyphenyl)methanamine
SMILESC.COc1ccccc1CN.COc1ccccc1CN=C=S
InChIInChI=1S/C9H9NOS.C8H11NO.CH4/c1-11-9-5-3-2-4-8(9)6-10-7-12;1-10-8-5-3-2-4-7(8)6-9;/h2-5H,6H2,1H3;2-5H,6,9H2,1H3;1H4
InChIKeyGQZOKKCEOACWCH-UHFFFAOYSA-N
XLogP4.09
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dimethoxyphenyl)methanamine;1-(isothiocyanatomethyl)-2,4-dimethoxybenzene
CID 158968323
1-(azidomethyl)-2-methoxybenzene
CID 11263685
2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 12626553
(2-methoxyphenyl)methanamine;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene
CID 174491309
(5-methoxynaphthalen-1-yl)methanamine
CID 59401298
[2-(2-methoxyphenoxy)-4-methylphenyl]methanamine
CID 62306948
[2-[[12,19-bis[2-(aminomethyl)phenoxy]-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]phenyl]methanamine
CID 132991767
(NZ)-N-[1-(2-methoxyphenyl)propan-2-ylidene]hydroxylamine
CID 5368511
N-[1-(2-methoxyphenyl)propan-2-ylidene]hydroxylamine
CID 562770
(2-(111C)methoxyphenyl)methanol
CID 59897789
1,3-bis[(2-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione;1-(isocyanatomethyl)-2-methoxybenzene
CID 158410319
(5-fluoro-2-methoxyphenyl)methanamine
CID 18348829

Frequently Asked Questions

What is the IUPAC name of 1-(isothiocyanatomethyl)-2-methoxybenzene;methane;(2-methoxyphenyl)methanamine?
The IUPAC name of 1-(isothiocyanatomethyl)-2-methoxybenzene;methane;(2-methoxyphenyl)methanamine (CID 158339606) is 1-(isothiocyanatomethyl)-2-methoxybenzene;methane;(2-methoxyphenyl)methanamine.
What is the SMILES notation for 1-(isothiocyanatomethyl)-2-methoxybenzene;methane;(2-methoxyphenyl)methanamine?
The canonical SMILES for 1-(isothiocyanatomethyl)-2-methoxybenzene;methane;(2-methoxyphenyl)methanamine is C.COc1ccccc1CN.COc1ccccc1CN=C=S.
What is the InChIKey of 1-(isothiocyanatomethyl)-2-methoxybenzene;methane;(2-methoxyphenyl)methanamine?
The InChIKey is GQZOKKCEOACWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS.C8H11NO.CH4/c1-11-9-5-3-2-4-8(9)6-10-7-12;1-10-8-5-3-2-4-7(8)6-9;/h2-5H,6H2,1H3;2-5H,6,9H2,1H3;1H4.
What are the key properties of 1-(isothiocyanatomethyl)-2-methoxybenzene;methane;(2-methoxyphenyl)methanamine?
1-(isothiocyanatomethyl)-2-methoxybenzene;methane;(2-methoxyphenyl)methanamine has a molecular weight of 332.47 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(isothiocyanatomethyl)-2-methoxybenzene;methane;(2-methoxyphenyl)methanamine is sourced from PubChem (CID 158339606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).