1-benzyl-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]thiourea

C23H21ClIN3O2S — CID 4692210

IUPAC1-benzyl-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]thiourea
SMILESCOc1cc(C=NNC(=S)NCc2ccccc2)cc(I)c1OCc1ccccc1Cl
InChIInChI=1S/C23H21ClIN3O2S/c1-29-21-12-17(14-27-28-23(31)26-13-16-7-3-2-4-8-16)11-20(25)22(21)30-15-18-9-5-6-10-19(18)24/h2-12,14H,13,15H2,1H3,(H2,26,28,31)
InChIKeyTZYQJZQVMAEBHR-UHFFFAOYSA-N
MW565.86 g/mol
LogP5.53
Rot. Bonds8

About 1-benzyl-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]thiourea

1-benzyl-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]thiourea (PubChem CID 4692210) has the molecular formula C23H21ClIN3O2S and a molecular weight of 565.86 g/mol. Its IUPAC name is 1-benzyl-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]thiourea
PubChem CID4692210
Molecular FormulaC23H21ClIN3O2S
Molecular Weight565.86 g/mol
Exact Mass565.01
IUPAC Name1-benzyl-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]thiourea
SMILESCOc1cc(C=NNC(=S)NCc2ccccc2)cc(I)c1OCc1ccccc1Cl
InChIInChI=1S/C23H21ClIN3O2S/c1-29-21-12-17(14-27-28-23(31)26-13-16-7-3-2-4-8-16)11-20(25)22(21)30-15-18-9-5-6-10-19(18)24/h2-12,14H,13,15H2,1H3,(H2,26,28,31)
InChIKeyTZYQJZQVMAEBHR-UHFFFAOYSA-N
XLogP5.53
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.86
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 124559177
N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]hydroxylamine
CID 1311678
2-[4-[(Z)-(benzylcarbamothioylhydrazinylidene)methyl]-2,6-dimethoxyphenoxy]acetamide
CID 8826313
1-benzyl-3-[(Z)-(3,5-dichloro-4-ethoxyphenyl)methylideneamino]thiourea
CID 110533559
1-benzyl-3-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]thiourea
CID 110338066
1-benzyl-3-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]thiourea
CID 110533003
1-[(Z)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 126377218
2-chloro-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylbenzamide
CID 126059438
N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-methoxybenzamide
CID 126376552
(2S)-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 126145973
N-[(E)-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 126210731
1-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 3938363

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]thiourea (CID 4692210) is 1-benzyl-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]thiourea is COc1cc(C=NNC(=S)NCc2ccccc2)cc(I)c1OCc1ccccc1Cl.
What is the InChIKey of 1-benzyl-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]thiourea?
The InChIKey is TZYQJZQVMAEBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClIN3O2S/c1-29-21-12-17(14-27-28-23(31)26-13-16-7-3-2-4-8-16)11-20(25)22(21)30-15-18-9-5-6-10-19(18)24/h2-12,14H,13,15H2,1H3,(H2,26,28,31).
What are the key properties of 1-benzyl-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]thiourea?
1-benzyl-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]thiourea has a molecular weight of 565.86 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]thiourea is sourced from PubChem (CID 4692210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).