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

C19H20ClN3O2S — CID 3632699

IUPAC1-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=Cc1cccc(OC)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN3O2S/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)
InChIKeyKAACHUXIYNWOEX-UHFFFAOYSA-N
MW389.91 g/mol
LogP3.91
Rot. Bonds8

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

1-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea (PubChem CID 3632699) has the molecular formula C19H20ClN3O2S and a molecular weight of 389.91 g/mol. Its IUPAC name is 1-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
PubChem CID3632699
Molecular FormulaC19H20ClN3O2S
Molecular Weight389.91 g/mol
Exact Mass389.10
IUPAC Name1-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=Cc1cccc(OC)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN3O2S/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)
InChIKeyKAACHUXIYNWOEX-UHFFFAOYSA-N
XLogP3.91
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 53.91
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-[(E)-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
CID 44636928
1-ethyl-3-[(E)-(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 7710641
1-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]-3-methylthiourea
CID 4607886
N-[(E)-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]aniline
CID 110340211
4-[[2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126190416
N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 3336064
1-tert-butyl-3-[(3-methoxy-2-phenylmethoxyphenyl)methylideneamino]thiourea
CID 2798118
1-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 3502918
N-[(E)-[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 110336923
[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 168534891
N'-[(2,3-dimethoxyphenyl)methylideneamino]-N-prop-2-enyloxamide
CID 2249697
2-[(4-chlorophenyl)methoxy]-3-methoxybenzaldehyde
CID 889254

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea (CID 3632699) is 1-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)NN=Cc1cccc(OC)c1OCc1ccc(Cl)cc1.
What is the InChIKey of 1-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is KAACHUXIYNWOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2S/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).
What are the key properties of 1-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea?
1-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 389.91 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 3632699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).