[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium

C22H21ClN3O2S+ — CID 3668746

IUPAC[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
SMILESCOc1cccc(C=[NH+]NC(=S)Nc2ccccc2)c1OCc1cccc(Cl)c1
InChIInChI=1S/C22H20ClN3O2S/c1-27-20-12-6-8-17(21(20)28-15-16-7-5-9-18(23)13-16)14-24-26-22(29)25-19-10-3-2-4-11-19/h2-14H,15H2,1H3,(H2,25,26,29)/p+1
InChIKeyXHHFDSCKKPVBNB-UHFFFAOYSA-O
MW426.95 g/mol
LogP3.33
Rot. Bonds7

About [2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium

[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium (PubChem CID 3668746) has the molecular formula C22H21ClN3O2S+ and a molecular weight of 426.95 g/mol. Its IUPAC name is [2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium.

Molecular Properties

Compound Name[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
PubChem CID3668746
Molecular FormulaC22H21ClN3O2S+
Molecular Weight426.95 g/mol
Exact Mass426.10
IUPAC Name[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
SMILESCOc1cccc(C=[NH+]NC(=S)Nc2ccccc2)c1OCc1cccc(Cl)c1
InChIInChI=1S/C22H20ClN3O2S/c1-27-20-12-6-8-17(21(20)28-15-16-7-5-9-18(23)13-16)14-24-26-22(29)25-19-10-3-2-4-11-19/h2-14H,15H2,1H3,(H2,25,26,29)/p+1
InChIKeyXHHFDSCKKPVBNB-UHFFFAOYSA-O
XLogP3.33
TPSA56.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

[2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3679862
[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3679852
1-[[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 3668306
[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 4278394
N-[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]pyridin-2-amine
CID 110842527
(2,3-dimethoxyphenyl)methylidene-(methylcarbamothioylamino)azanium
CID 3542081
2-[(E)-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 110340285
3,4-dichloro-N-[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110840474
[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 5053312
2-(benzenesulfonyl)-3-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 4178369
3-[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 20985423
[2-[(2-methylphenyl)methoxy]phenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 3568111

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium?
The IUPAC name of [2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium (CID 3668746) is [2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium.
What is the SMILES notation for [2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium?
The canonical SMILES for [2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium is COc1cccc(C=[NH+]NC(=S)Nc2ccccc2)c1OCc1cccc(Cl)c1.
What is the InChIKey of [2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium?
The InChIKey is XHHFDSCKKPVBNB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20ClN3O2S/c1-27-20-12-6-8-17(21(20)28-15-16-7-5-9-18(23)13-16)14-24-26-22(29)25-19-10-3-2-4-11-19/h2-14H,15H2,1H3,(H2,25,26,29)/p+1.
What are the key properties of [2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium?
[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium has a molecular weight of 426.95 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium is sourced from PubChem (CID 3668746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).