1-ethyl-3-[[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea

C18H20IN3OS — CID 5027216

IUPAC1-ethyl-3-[[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESCCNC(=S)NN=Cc1ccc(OCc2ccc(C)cc2)c(I)c1
InChIInChI=1S/C18H20IN3OS/c1-3-20-18(24)22-21-11-15-8-9-17(16(19)10-15)23-12-14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3,(H2,20,22,24)
InChIKeyQKEMIFHATNZNDD-UHFFFAOYSA-N
MW453.35 g/mol
LogP4.00
Rot. Bonds6

About 1-ethyl-3-[[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea

1-ethyl-3-[[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea (PubChem CID 5027216) has the molecular formula C18H20IN3OS and a molecular weight of 453.35 g/mol. Its IUPAC name is 1-ethyl-3-[[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
PubChem CID5027216
Molecular FormulaC18H20IN3OS
Molecular Weight453.35 g/mol
Exact Mass453.04
IUPAC Name1-ethyl-3-[[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
SMILESCCNC(=S)NN=Cc1ccc(OCc2ccc(C)cc2)c(I)c1
InChIInChI=1S/C18H20IN3OS/c1-3-20-18(24)22-21-11-15-8-9-17(16(19)10-15)23-12-14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3,(H2,20,22,24)
InChIKeyQKEMIFHATNZNDD-UHFFFAOYSA-N
XLogP4.00
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 3642879
1-ethyl-3-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 6257137
1-[(E)-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 20998241
4-[[4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6068565
1-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-ethylthiourea
CID 126378055
1-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 126375619
1-[(E)-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethylthiourea
CID 20998516
N'-[(Z)-[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-ethyloxamide
CID 8902259
1-[(3,4-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4196371
1-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea
CID 137168386
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126250893
1-ethyl-3-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]thiourea
CID 4043593

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea (CID 5027216) is 1-ethyl-3-[[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea is CCNC(=S)NN=Cc1ccc(OCc2ccc(C)cc2)c(I)c1.
What is the InChIKey of 1-ethyl-3-[[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea?
The InChIKey is QKEMIFHATNZNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20IN3OS/c1-3-20-18(24)22-21-11-15-8-9-17(16(19)10-15)23-12-14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3,(H2,20,22,24).
What are the key properties of 1-ethyl-3-[[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea?
1-ethyl-3-[[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea has a molecular weight of 453.35 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 5027216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).