1-[(E)-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea

C19H20BrN3O2S — CID 44636928

IUPAC1-[(E)-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1cccc(OC)c1OCc1ccc(Br)cc1
InChIInChI=1S/C19H20BrN3O2S/c1-3-11-21-19(26)23-22-12-15-5-4-6-17(24-2)18(15)25-13-14-7-9-16(20)10-8-14/h3-10,12H,1,11,13H2,2H3,(H2,21,23,26)/b22-12+
InChIKeyGYAYDTBWRRXCBW-WSDLNYQXSA-N
MW434.36 g/mol
LogP4.02
Rot. Bonds8

About 1-[(E)-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea

1-[(E)-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea (PubChem CID 44636928) has the molecular formula C19H20BrN3O2S and a molecular weight of 434.36 g/mol. Its IUPAC name is 1-[(E)-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(E)-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
PubChem CID44636928
Molecular FormulaC19H20BrN3O2S
Molecular Weight434.36 g/mol
Exact Mass433.05
IUPAC Name1-[(E)-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N/N=C/c1cccc(OC)c1OCc1ccc(Br)cc1
InChIInChI=1S/C19H20BrN3O2S/c1-3-11-21-19(26)23-22-12-15-5-4-6-17(24-2)18(15)25-13-14-7-9-16(20)10-8-14/h3-10,12H,1,11,13H2,2H3,(H2,21,23,26)/b22-12+
InChIKeyGYAYDTBWRRXCBW-WSDLNYQXSA-N
XLogP4.02
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
CID 3632699
1-ethyl-3-[(E)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7710641
1-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea
CID 4607886
N-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-fluoroaniline
CID 110840783
1-tert-butyl-3-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 2798118
N-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-fluorobenzamide
CID 4174378
4-bromo-N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126082904
N'-[(2,3-dimethoxyphenyl)methylideneamino]-N-prop-2-enyloxamide
CID 2249697
1-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6085782
[(E)-[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]urea
CID 110340334
1-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(4-ethoxyphenyl)methyl]thiourea
CID 5447347
4-[[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193703

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(E)-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea (CID 44636928) is 1-[(E)-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(E)-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(E)-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)N/N=C/c1cccc(OC)c1OCc1ccc(Br)cc1.
What is the InChIKey of 1-[(E)-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is GYAYDTBWRRXCBW-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H20BrN3O2S/c1-3-11-21-19(26)23-22-12-15-5-4-6-17(24-2)18(15)25-13-14-7-9-16(20)10-8-14/h3-10,12H,1,11,13H2,2H3,(H2,21,23,26)/b22-12+.
What are the key properties of 1-[(E)-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea?
1-[(E)-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 434.36 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 44636928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).