1-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea

C18H19I2N3OS — CID 126375619

IUPAC1-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1cc(I)c(OCc2cccc(C)c2)c(I)c1
InChIInChI=1S/C18H19I2N3OS/c1-3-21-18(25)23-22-10-14-8-15(19)17(16(20)9-14)24-11-13-6-4-5-12(2)7-13/h4-10H,3,11H2,1-2H3,(H2,21,23,25)/b22-10-
InChIKeyBIVLJQWTZDTQOF-YVNNLAQVSA-N
MW579.25 g/mol
LogP4.60
Rot. Bonds6

About 1-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea

1-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea (PubChem CID 126375619) has the molecular formula C18H19I2N3OS and a molecular weight of 579.25 g/mol. Its IUPAC name is 1-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
PubChem CID126375619
Molecular FormulaC18H19I2N3OS
Molecular Weight579.25 g/mol
Exact Mass578.93
IUPAC Name1-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1cc(I)c(OCc2cccc(C)c2)c(I)c1
InChIInChI=1S/C18H19I2N3OS/c1-3-21-18(25)23-22-10-14-8-15(19)17(16(20)9-14)24-11-13-6-4-5-12(2)7-13/h4-10H,3,11H2,1-2H3,(H2,21,23,25)/b22-10-
InChIKeyBIVLJQWTZDTQOF-YVNNLAQVSA-N
XLogP4.60
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.25
LogP ≤ 54.60
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-[(Z)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 126377218
1-[[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 5001541
1-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-ethylthiourea
CID 126378055
N-[(E)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126250456
1-ethyl-3-[[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 5027216
1-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 126378408
5,7-dibromo-N-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375861
N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methylbenzamide
CID 3966612
1-[[3-iodo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5032044
N-[(Z)-[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126016397
1-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea
CID 137168386
1-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 3938363

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea (CID 126375619) is 1-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C\c1cc(I)c(OCc2cccc(C)c2)c(I)c1.
What is the InChIKey of 1-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea?
The InChIKey is BIVLJQWTZDTQOF-YVNNLAQVSA-N. The full InChI is InChI=1S/C18H19I2N3OS/c1-3-21-18(25)23-22-10-14-8-15(19)17(16(20)9-14)24-11-13-6-4-5-12(2)7-13/h4-10H,3,11H2,1-2H3,(H2,21,23,25)/b22-10-.
What are the key properties of 1-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea?
1-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea has a molecular weight of 579.25 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 126375619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).