[3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium

C17H19ClN3OS+ — CID 4517675

IUPAC[3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium
SMILESCCNC(=S)N[NH+]=Cc1cccc(OCc2ccccc2Cl)c1
InChIInChI=1S/C17H18ClN3OS/c1-2-19-17(23)21-20-11-13-6-5-8-15(10-13)22-12-14-7-3-4-9-16(14)18/h3-11H,2,12H2,1H3,(H2,19,21,23)/p+1
InChIKeyUGLWQWIAZIQBCT-UHFFFAOYSA-O
MW348.88 g/mol
LogP1.82
Rot. Bonds6

About [3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium

[3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium (PubChem CID 4517675) has the molecular formula C17H19ClN3OS+ and a molecular weight of 348.88 g/mol. Its IUPAC name is [3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium.

Molecular Properties

Compound Name[3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium
PubChem CID4517675
Molecular FormulaC17H19ClN3OS+
Molecular Weight348.88 g/mol
Exact Mass348.09
IUPAC Name[3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium
SMILESCCNC(=S)N[NH+]=Cc1cccc(OCc2ccccc2Cl)c1
InChIInChI=1S/C17H18ClN3OS/c1-2-19-17(23)21-20-11-13-6-5-8-15(10-13)22-12-14-7-3-4-9-16(14)18/h3-11H,2,12H2,1H3,(H2,19,21,23)/p+1
InChIKeyUGLWQWIAZIQBCT-UHFFFAOYSA-O
XLogP1.82
TPSA47.26 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 4164243
N-[[3-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 20987989
N-[(E)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]methanamine
CID 110340663
1-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 3680304
[3-[(4-bromophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium
CID 4137194
(E)-3-[3-[(2-chlorophenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91685535
N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17290789
(E)-3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enethioamide
CID 6294053
N-[(E)-[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(2,6-dichlorophenyl)methanamine
CID 19060113
(3-methoxyphenyl)methylidene-(phenylcarbamothioylamino)azanium
CID 3680298
[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(ethylcarbamothioylamino)azanium
CID 4607950
1-[3-[(2-chlorophenyl)methoxy]phenyl]-N-(2-methylphenyl)methanimine
CID 126209712

Frequently Asked Questions

What is the IUPAC name of [3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium?
The IUPAC name of [3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium (CID 4517675) is [3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium.
What is the SMILES notation for [3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium?
The canonical SMILES for [3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium is CCNC(=S)N[NH+]=Cc1cccc(OCc2ccccc2Cl)c1.
What is the InChIKey of [3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium?
The InChIKey is UGLWQWIAZIQBCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18ClN3OS/c1-2-19-17(23)21-20-11-13-6-5-8-15(10-13)22-12-14-7-3-4-9-16(14)18/h3-11H,2,12H2,1H3,(H2,19,21,23)/p+1.
What are the key properties of [3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium?
[3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium has a molecular weight of 348.88 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium is sourced from PubChem (CID 4517675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).