1-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea

C19H19F2N3O2S — CID 3674989

IUPAC1-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=Cc1ccc(OC)c(COc2ccc(F)cc2F)c1
InChIInChI=1S/C19H19F2N3O2S/c1-3-8-22-19(27)24-23-11-13-4-6-17(25-2)14(9-13)12-26-18-7-5-15(20)10-16(18)21/h3-7,9-11H,1,8,12H2,2H3,(H2,22,24,27)
InChIKeyOESQWCOHYBLNNR-UHFFFAOYSA-N
MW391.44 g/mol
LogP3.54
Rot. Bonds8

About 1-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea

1-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea (PubChem CID 3674989) has the molecular formula C19H19F2N3O2S and a molecular weight of 391.44 g/mol. Its IUPAC name is 1-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
PubChem CID3674989
Molecular FormulaC19H19F2N3O2S
Molecular Weight391.44 g/mol
Exact Mass391.12
IUPAC Name1-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=Cc1ccc(OC)c(COc2ccc(F)cc2F)c1
InChIInChI=1S/C19H19F2N3O2S/c1-3-8-22-19(27)24-23-11-13-4-6-17(25-2)14(9-13)12-26-18-7-5-15(20)10-16(18)21/h3-7,9-11H,1,8,12H2,2H3,(H2,22,24,27)
InChIKeyOESQWCOHYBLNNR-UHFFFAOYSA-N
XLogP3.54
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.54
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'}

Analyze 1-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea with MolForge

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Related Compounds

1-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 7453829
1-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
CID 3585337
1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6163817
N-[(E)-[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]aniline
CID 5348595
1-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7453812
1-[(Z)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6085781
1-[(E)-(4-hexoxy-3-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7695033
1-[(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 3600963
1-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
CID 4607949
1-[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 5156434
1-[[4-[3-(2,3-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
CID 4264464
1-ethyl-3-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 6257137

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea (CID 3674989) is 1-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)NN=Cc1ccc(OC)c(COc2ccc(F)cc2F)c1.
What is the InChIKey of 1-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is OESQWCOHYBLNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O2S/c1-3-8-22-19(27)24-23-11-13-4-6-17(25-2)14(9-13)12-26-18-7-5-15(20)10-16(18)21/h3-7,9-11H,1,8,12H2,2H3,(H2,22,24,27).
What are the key properties of 1-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea?
1-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 391.44 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 3674989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).