[(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]thiourea

C17H18BrN3O2S — CID 6872608

IUPAC[(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccccc1C
InChIInChI=1S/C17H18BrN3O2S/c1-11-5-3-4-6-13(11)10-23-16-14(18)7-12(8-15(16)22-2)9-20-21-17(19)24/h3-9H,10H2,1-2H3,(H3,19,21,24)/b20-9+
InChIKeySVCQVWACPAZSFY-AWQFTUOYSA-N
MW408.32 g/mol
LogP3.51
Rot. Bonds6

About [(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]thiourea

[(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]thiourea (PubChem CID 6872608) has the molecular formula C17H18BrN3O2S and a molecular weight of 408.32 g/mol. Its IUPAC name is [(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
PubChem CID6872608
Molecular FormulaC17H18BrN3O2S
Molecular Weight408.32 g/mol
Exact Mass407.03
IUPAC Name[(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccccc1C
InChIInChI=1S/C17H18BrN3O2S/c1-11-5-3-4-6-13(11)10-23-16-14(18)7-12(8-15(16)22-2)9-20-21-17(19)24/h3-9H,10H2,1-2H3,(H3,19,21,24)/b20-9+
InChIKeySVCQVWACPAZSFY-AWQFTUOYSA-N
XLogP3.51
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

[[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]thiourea
CID 5124817
N'-[(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2,5-dimethylphenyl)oxamide
CID 19659166
2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetamide
CID 57363032
[[3-[(2,6-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]thiourea
CID 168534737
N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,5-dimethylphenyl)acetamide
CID 126371504
1-[(Z)-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]-3-methylthiourea
CID 6291658
[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 19618047
[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]urea
CID 110535239
1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 3407013
3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]-5-phenyltriazole-4-carboxamide
CID 4623303
3-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 20986160
[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5398547

Frequently Asked Questions

What is the IUPAC name of [(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]thiourea (CID 6872608) is [(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]thiourea is COc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccccc1C.
What is the InChIKey of [(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]thiourea?
The InChIKey is SVCQVWACPAZSFY-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H18BrN3O2S/c1-11-5-3-4-6-13(11)10-23-16-14(18)7-12(8-15(16)22-2)9-20-21-17(19)24/h3-9H,10H2,1-2H3,(H3,19,21,24)/b20-9+.
What are the key properties of [(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]thiourea?
[(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]thiourea has a molecular weight of 408.32 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 6872608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).