1-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea

C18H17Cl2N3OS — CID 3646609

IUPAC1-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=Cc1ccc(OCc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C18H17Cl2N3OS/c1-2-10-21-18(25)23-22-11-13-6-8-14(9-7-13)24-12-15-16(19)4-3-5-17(15)20/h2-9,11H,1,10,12H2,(H2,21,23,25)
InChIKeyIHLOPCKMZJHWRG-UHFFFAOYSA-N
MW394.33 g/mol
LogP4.56
Rot. Bonds7

About 1-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea

1-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea (PubChem CID 3646609) has the molecular formula C18H17Cl2N3OS and a molecular weight of 394.33 g/mol. Its IUPAC name is 1-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
PubChem CID3646609
Molecular FormulaC18H17Cl2N3OS
Molecular Weight394.33 g/mol
Exact Mass393.05
IUPAC Name1-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=Cc1ccc(OCc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C18H17Cl2N3OS/c1-2-10-21-18(25)23-22-11-13-6-8-14(9-7-13)24-12-15-16(19)4-3-5-17(15)20/h2-9,11H,1,10,12H2,(H2,21,23,25)
InChIKeyIHLOPCKMZJHWRG-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-[[2-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 3502918
1-[(Z)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 6257139
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6910866
1-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 4580725
[(Z)-[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 5416165
1-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 6186411
N'-[(E)-[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 19661089
1-methyl-3-[(Z)-[4-[(2,3,6-trichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6155707
1-benzyl-3-[(E)-[3-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 110340728
1-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-3-cyclohexylthiourea
CID 110338767
[4-[(prop-2-enylcarbamothioylhydrazinylidene)methyl]phenyl] 3-(4-chlorophenyl)prop-2-enoate
CID 4109631
1-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 7539503

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea (CID 3646609) is 1-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)NN=Cc1ccc(OCc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of 1-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is IHLOPCKMZJHWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3OS/c1-2-10-21-18(25)23-22-11-13-6-8-14(9-7-13)24-12-15-16(19)4-3-5-17(15)20/h2-9,11H,1,10,12H2,(H2,21,23,25).
What are the key properties of 1-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea?
1-[[4-[(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-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 3646609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).