[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene-(ethylcarbamothioylamino)azanium

C18H20ClFN3O2S+ — CID 5010778

IUPAC[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene-(ethylcarbamothioylamino)azanium
SMILESCCNC(=S)N[NH+]=Cc1ccc(OCc2c(F)cccc2Cl)c(OC)c1
InChIInChI=1S/C18H19ClFN3O2S/c1-3-21-18(26)23-22-10-12-7-8-16(17(9-12)24-2)25-11-13-14(19)5-4-6-15(13)20/h4-10H,3,11H2,1-2H3,(H2,21,23,26)/p+1
InChIKeyZXFZKNNTOGIEIL-UHFFFAOYSA-O
MW396.90 g/mol
LogP1.97
Rot. Bonds7

About [4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene-(ethylcarbamothioylamino)azanium

[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene-(ethylcarbamothioylamino)azanium (PubChem CID 5010778) has the molecular formula C18H20ClFN3O2S+ and a molecular weight of 396.90 g/mol. Its IUPAC name is [4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene-(ethylcarbamothioylamino)azanium.

Molecular Properties

Compound Name[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene-(ethylcarbamothioylamino)azanium
PubChem CID5010778
Molecular FormulaC18H20ClFN3O2S+
Molecular Weight396.90 g/mol
Exact Mass396.09
IUPAC Name[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene-(ethylcarbamothioylamino)azanium
SMILESCCNC(=S)N[NH+]=Cc1ccc(OCc2c(F)cccc2Cl)c(OC)c1
InChIInChI=1S/C18H19ClFN3O2S/c1-3-21-18(26)23-22-10-12-7-8-16(17(9-12)24-2)25-11-13-14(19)5-4-6-15(13)20/h4-10H,3,11H2,1-2H3,(H2,21,23,26)/p+1
InChIKeyZXFZKNNTOGIEIL-UHFFFAOYSA-O
XLogP1.97
TPSA56.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 51.97
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

[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(ethylcarbamothioylamino)azanium
CID 4607950
[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]thiourea
CID 102535138
2-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 110339029
3-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20984780
1-ethyl-3-[[3-methoxy-4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 4081572
[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 5053312
1-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 6257139
[3-[(2-chlorophenyl)methoxy]phenyl]methylidene-(ethylcarbamothioylamino)azanium
CID 4517675
(Z)-1-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 7698050
[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene-(phenylcarbamothioylamino)azanium
CID 4278394
(ethylcarbamothioylamino)-[(3,4,5-trimethoxyphenyl)methylidene]azanium
CID 3622820
1-[(Z)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-methylthiourea
CID 6261117

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene-(ethylcarbamothioylamino)azanium?
The IUPAC name of [4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene-(ethylcarbamothioylamino)azanium (CID 5010778) is [4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene-(ethylcarbamothioylamino)azanium.
What is the SMILES notation for [4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene-(ethylcarbamothioylamino)azanium?
The canonical SMILES for [4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene-(ethylcarbamothioylamino)azanium is CCNC(=S)N[NH+]=Cc1ccc(OCc2c(F)cccc2Cl)c(OC)c1.
What is the InChIKey of [4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene-(ethylcarbamothioylamino)azanium?
The InChIKey is ZXFZKNNTOGIEIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19ClFN3O2S/c1-3-21-18(26)23-22-10-12-7-8-16(17(9-12)24-2)25-11-13-14(19)5-4-6-15(13)20/h4-10H,3,11H2,1-2H3,(H2,21,23,26)/p+1.
What are the key properties of [4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene-(ethylcarbamothioylamino)azanium?
[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene-(ethylcarbamothioylamino)azanium has a molecular weight of 396.90 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene-(ethylcarbamothioylamino)azanium is sourced from PubChem (CID 5010778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).