1-[(Z)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea

C21H19I2N3OS — CID 126377218

IUPAC1-[(Z)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1cc(I)c(OCc2cccc3ccccc23)c(I)c1
InChIInChI=1S/C21H19I2N3OS/c1-2-24-21(28)26-25-12-14-10-18(22)20(19(23)11-14)27-13-16-8-5-7-15-6-3-4-9-17(15)16/h3-12H,2,13H2,1H3,(H2,24,26,28)/b25-12-
InChIKeyMFOBNMQFQZITIW-ROTLSHHCSA-N
MW615.28 g/mol
LogP5.45
Rot. Bonds6

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

1-[(Z)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea (PubChem CID 126377218) has the molecular formula C21H19I2N3OS and a molecular weight of 615.28 g/mol. Its IUPAC name is 1-[(Z)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(Z)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
PubChem CID126377218
Molecular FormulaC21H19I2N3OS
Molecular Weight615.28 g/mol
Exact Mass614.93
IUPAC Name1-[(Z)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1cc(I)c(OCc2cccc3ccccc23)c(I)c1
InChIInChI=1S/C21H19I2N3OS/c1-2-24-21(28)26-25-12-14-10-18(22)20(19(23)11-14)27-13-16-8-5-7-15-6-3-4-9-17(15)16/h3-12H,2,13H2,1H3,(H2,24,26,28)/b25-12-
InChIKeyMFOBNMQFQZITIW-ROTLSHHCSA-N
XLogP5.45
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.28
LogP ≤ 55.45
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-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 3938363
1-[(Z)-[3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 94851338
1-[(Z)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 126375619
1-ethyl-3-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]thiourea
CID 5349905
N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126367547
N-[(Z)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-methylfuran-2-carboxamide
CID 6011240
N-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-hydroxybenzamide
CID 4099852
N-[(E)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126226811
2-(4-chlorophenyl)-N-[(Z)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 126148819
1-benzyl-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]thiourea
CID 4692210
1-[(Z)-[3,5-dibromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 126375763
N-[(E)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-methylbenzamide
CID 19060876

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(Z)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea (CID 126377218) is 1-[(Z)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(Z)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(Z)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C\c1cc(I)c(OCc2cccc3ccccc23)c(I)c1.
What is the InChIKey of 1-[(Z)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea?
The InChIKey is MFOBNMQFQZITIW-ROTLSHHCSA-N. The full InChI is InChI=1S/C21H19I2N3OS/c1-2-24-21(28)26-25-12-14-10-18(22)20(19(23)11-14)27-13-16-8-5-7-15-6-3-4-9-17(15)16/h3-12H,2,13H2,1H3,(H2,24,26,28)/b25-12-.
What are the key properties of 1-[(Z)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea?
1-[(Z)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea has a molecular weight of 615.28 g/mol, XLogP of 5.45, 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-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 126377218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).