1-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea

C19H19Cl2N3O2S — CID 4607949

IUPAC1-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1
InChIInChI=1S/C19H19Cl2N3O2S/c1-3-8-22-19(27)24-23-11-13-5-7-17(18(10-13)25-2)26-12-14-4-6-15(20)16(21)9-14/h3-7,9-11H,1,8,12H2,2H3,(H2,22,24,27)
InChIKeyGICXWYQSENUUJZ-UHFFFAOYSA-N
MW424.35 g/mol
LogP4.57
Rot. Bonds8

About 1-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea

1-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea (PubChem CID 4607949) has the molecular formula C19H19Cl2N3O2S and a molecular weight of 424.35 g/mol. Its IUPAC name is 1-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
PubChem CID4607949
Molecular FormulaC19H19Cl2N3O2S
Molecular Weight424.35 g/mol
Exact Mass423.06
IUPAC Name1-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1
InChIInChI=1S/C19H19Cl2N3O2S/c1-3-8-22-19(27)24-23-11-13-5-7-17(18(10-13)25-2)26-12-14-4-6-15(20)16(21)9-14/h3-7,9-11H,1,8,12H2,2H3,(H2,22,24,27)
InChIKeyGICXWYQSENUUJZ-UHFFFAOYSA-N
XLogP4.57
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 54.57
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-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
CID 3585337
1-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7453812
1-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 20998516
1-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 7453829
1-[[3,4-bis(phenylmethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 5156434
N-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]methanamine
CID 110340188
1-[(Z)-[3-methoxy-4-(2-phenylethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 6297931
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-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 5142065
N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-hydroxyphenyl)acetamide
CID 110515524

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea (CID 4607949) is 1-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)NN=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1.
What is the InChIKey of 1-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is GICXWYQSENUUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O2S/c1-3-8-22-19(27)24-23-11-13-5-7-17(18(10-13)25-2)26-12-14-4-6-15(20)16(21)9-14/h3-7,9-11H,1,8,12H2,2H3,(H2,22,24,27).
What are the key properties of 1-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea?
1-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 424.35 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 4607949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).