[4-[(4-chlorophenyl)methoxy]phenyl]methylidene-(prop-2-enylcarbamothioylamino)azanium

C18H19ClN3OS+ — CID 4121154

IUPAC[4-[(4-chlorophenyl)methoxy]phenyl]methylidene-(prop-2-enylcarbamothioylamino)azanium
SMILESC=CCNC(=S)N[NH+]=Cc1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClN3OS/c1-2-11-20-18(24)22-21-12-14-5-9-17(10-6-14)23-13-15-3-7-16(19)8-4-15/h2-10,12H,1,11,13H2,(H2,20,22,24)/p+1
InChIKeySFEOAMIQZXHREW-UHFFFAOYSA-O
MW360.89 g/mol
LogP1.98
Rot. Bonds7

About [4-[(4-chlorophenyl)methoxy]phenyl]methylidene-(prop-2-enylcarbamothioylamino)azanium

[4-[(4-chlorophenyl)methoxy]phenyl]methylidene-(prop-2-enylcarbamothioylamino)azanium (PubChem CID 4121154) has the molecular formula C18H19ClN3OS+ and a molecular weight of 360.89 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methoxy]phenyl]methylidene-(prop-2-enylcarbamothioylamino)azanium.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)methoxy]phenyl]methylidene-(prop-2-enylcarbamothioylamino)azanium
PubChem CID4121154
Molecular FormulaC18H19ClN3OS+
Molecular Weight360.89 g/mol
Exact Mass360.09
IUPAC Name[4-[(4-chlorophenyl)methoxy]phenyl]methylidene-(prop-2-enylcarbamothioylamino)azanium
SMILESC=CCNC(=S)N[NH+]=Cc1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H18ClN3OS/c1-2-11-20-18(24)22-21-12-14-5-9-17(10-6-14)23-13-15-3-7-16(19)8-4-15/h2-10,12H,1,11,13H2,(H2,20,22,24)/p+1
InChIKeySFEOAMIQZXHREW-UHFFFAOYSA-O
XLogP1.98
TPSA47.26 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-butoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
CID 4194942
(4-fluorophenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
CID 4195076
(NE)-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 5350180
1-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 3646609
[2-[(4-chlorophenyl)methoxy]phenyl]methylidene-(methylcarbamothioylamino)azanium
CID 4159500
1-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
CID 3632699
(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene-(prop-2-enylcarbamothioylamino)azanium
CID 135615689
N-[(E)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 96878825
1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-prop-2-enylguanidine
CID 110980785
1-(3-chlorophenyl)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 3375542
[4-[(prop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl] 3-(4-chlorophenyl)prop-2-enoate
CID 4109631
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-fluoroaniline
CID 110840847

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methoxy]phenyl]methylidene-(prop-2-enylcarbamothioylamino)azanium?
The IUPAC name of [4-[(4-chlorophenyl)methoxy]phenyl]methylidene-(prop-2-enylcarbamothioylamino)azanium (CID 4121154) is [4-[(4-chlorophenyl)methoxy]phenyl]methylidene-(prop-2-enylcarbamothioylamino)azanium.
What is the SMILES notation for [4-[(4-chlorophenyl)methoxy]phenyl]methylidene-(prop-2-enylcarbamothioylamino)azanium?
The canonical SMILES for [4-[(4-chlorophenyl)methoxy]phenyl]methylidene-(prop-2-enylcarbamothioylamino)azanium is C=CCNC(=S)N[NH+]=Cc1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[(4-chlorophenyl)methoxy]phenyl]methylidene-(prop-2-enylcarbamothioylamino)azanium?
The InChIKey is SFEOAMIQZXHREW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18ClN3OS/c1-2-11-20-18(24)22-21-12-14-5-9-17(10-6-14)23-13-15-3-7-16(19)8-4-15/h2-10,12H,1,11,13H2,(H2,20,22,24)/p+1.
What are the key properties of [4-[(4-chlorophenyl)methoxy]phenyl]methylidene-(prop-2-enylcarbamothioylamino)azanium?
[4-[(4-chlorophenyl)methoxy]phenyl]methylidene-(prop-2-enylcarbamothioylamino)azanium has a molecular weight of 360.89 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)methoxy]phenyl]methylidene-(prop-2-enylcarbamothioylamino)azanium is sourced from PubChem (CID 4121154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).