[[5-chloro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]thiourea

C19H20ClN3O2S — CID 4151159

IUPAC[[5-chloro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]thiourea
SMILESC=CCc1ccccc1OCCOc1ccc(Cl)cc1C=NNC(N)=S
InChIInChI=1S/C19H20ClN3O2S/c1-2-5-14-6-3-4-7-17(14)24-10-11-25-18-9-8-16(20)12-15(18)13-22-23-19(21)26/h2-4,6-9,12-13H,1,5,10-11H2,(H3,21,23,26)
InChIKeyPJQOMBSTWZENFR-UHFFFAOYSA-N
MW389.91 g/mol
LogP3.69
Rot. Bonds9

About [[5-chloro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]thiourea

[[5-chloro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]thiourea (PubChem CID 4151159) has the molecular formula C19H20ClN3O2S and a molecular weight of 389.91 g/mol. Its IUPAC name is [[5-chloro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[5-chloro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]thiourea
PubChem CID4151159
Molecular FormulaC19H20ClN3O2S
Molecular Weight389.91 g/mol
Exact Mass389.10
IUPAC Name[[5-chloro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]thiourea
SMILESC=CCc1ccccc1OCCOc1ccc(Cl)cc1C=NNC(N)=S
InChIInChI=1S/C19H20ClN3O2S/c1-2-5-14-6-3-4-7-17(14)24-10-11-25-18-9-8-16(20)12-15(18)13-22-23-19(21)26/h2-4,6-9,12-13H,1,5,10-11H2,(H3,21,23,26)
InChIKeyPJQOMBSTWZENFR-UHFFFAOYSA-N
XLogP3.69
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

[[5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiourea
CID 5082647
[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]thiourea
CID 5412812
[[5-chloro-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 168535185
[(E)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6876815
[(E)-[2-[[2,4,5-tris[[2-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139236029
2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide
CID 22684964
[(5-chloro-2-fluorophenyl)methylideneamino]thiourea
CID 168534129
N-[(E)-[5-chloro-2-[3-(2-methoxyphenoxy)propoxy]phenyl]methylideneamino]acetamide
CID 45146402
[(3-prop-2-enyl-4-prop-2-ynoxyphenyl)methylideneamino]thiourea
CID 168535276
3-chloro-5-methoxy-4-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide
CID 20985456
N-[(2,5-dimethoxyphenyl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide
CID 3628183
[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]urea
CID 5426098

Frequently Asked Questions

What is the IUPAC name of [[5-chloro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]thiourea?
The IUPAC name of [[5-chloro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]thiourea (CID 4151159) is [[5-chloro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[5-chloro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[5-chloro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]thiourea is C=CCc1ccccc1OCCOc1ccc(Cl)cc1C=NNC(N)=S.
What is the InChIKey of [[5-chloro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]thiourea?
The InChIKey is PJQOMBSTWZENFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2S/c1-2-5-14-6-3-4-7-17(14)24-10-11-25-18-9-8-16(20)12-15(18)13-22-23-19(21)26/h2-4,6-9,12-13H,1,5,10-11H2,(H3,21,23,26).
What are the key properties of [[5-chloro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]thiourea?
[[5-chloro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]thiourea has a molecular weight of 389.91 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-chloro-2-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 4151159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).