1-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea

C18H17Cl2N3OS — CID 3502918

IUPAC1-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=Cc1ccccc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C18H17Cl2N3OS/c1-2-10-21-18(25)23-22-11-13-6-3-4-9-17(13)24-12-14-15(19)7-5-8-16(14)20/h2-9,11H,1,10,12H2,(H2,21,23,25)
InChIKeyNRAGKASBGCJINN-UHFFFAOYSA-N
MW394.33 g/mol
LogP4.56
Rot. Bonds7

About 1-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea

1-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea (PubChem CID 3502918) has the molecular formula C18H17Cl2N3OS and a molecular weight of 394.33 g/mol. Its IUPAC name is 1-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
PubChem CID3502918
Molecular FormulaC18H17Cl2N3OS
Molecular Weight394.33 g/mol
Exact Mass393.05
IUPAC Name1-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=Cc1ccccc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C18H17Cl2N3OS/c1-2-10-21-18(25)23-22-11-13-6-3-4-9-17(13)24-12-14-15(19)7-5-8-16(14)20/h2-9,11H,1,10,12H2,(H2,21,23,25)
InChIKeyNRAGKASBGCJINN-UHFFFAOYSA-N
XLogP4.56
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6085782
1-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 3646609
1-[(E)-(2-heptoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 110508310
N-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]aniline
CID 169382695
1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135717163
1-[[2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 5111028
1-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
CID 3632699
1-[(Z)-[2-[(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 53319164
N'-[(Z)-[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
CID 8930114
1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7539503
1-[[2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-phenylthiourea
CID 3668306
1-[(E)-[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-prop-2-enylthiourea
CID 44636928

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea (CID 3502918) is 1-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)NN=Cc1ccccc1OCc1c(Cl)cccc1Cl.
What is the InChIKey of 1-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is NRAGKASBGCJINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3OS/c1-2-10-21-18(25)23-22-11-13-6-3-4-9-17(13)24-12-14-15(19)7-5-8-16(14)20/h2-9,11H,1,10,12H2,(H2,21,23,25).
What are the key properties of 1-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
1-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 394.33 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 3502918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).