[3-[(4-iodophenyl)methoxy]-4-methoxyphenyl]methyl N-(diaminomethylidene)carbamimidothioate

C17H19IN4O2S — CID 73213198

IUPAC[3-[(4-iodophenyl)methoxy]-4-methoxyphenyl]methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1ccc(OC)c(OCc2ccc(I)cc2)c1
InChIInChI=1S/C17H19IN4O2S/c1-23-14-7-4-12(10-25-17(21)22-16(19)20)8-15(14)24-9-11-2-5-13(18)6-3-11/h2-8H,9-10H2,1H3,(H5,19,20,21,22)
InChIKeyXTTMXMRKFPIERH-UHFFFAOYSA-N
MW470.34 g/mol
LogP3.32
Rot. Bonds6

About [3-[(4-iodophenyl)methoxy]-4-methoxyphenyl]methyl N-(diaminomethylidene)carbamimidothioate

[3-[(4-iodophenyl)methoxy]-4-methoxyphenyl]methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 73213198) has the molecular formula C17H19IN4O2S and a molecular weight of 470.34 g/mol. Its IUPAC name is [3-[(4-iodophenyl)methoxy]-4-methoxyphenyl]methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name[3-[(4-iodophenyl)methoxy]-4-methoxyphenyl]methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID73213198
Molecular FormulaC17H19IN4O2S
Molecular Weight470.34 g/mol
Exact Mass470.03
IUPAC Name[3-[(4-iodophenyl)methoxy]-4-methoxyphenyl]methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1ccc(OC)c(OCc2ccc(I)cc2)c1
InChIInChI=1S/C17H19IN4O2S/c1-23-14-7-4-12(10-25-17(21)22-16(19)20)8-15(14)24-9-11-2-5-13(18)6-3-11/h2-8H,9-10H2,1H3,(H5,19,20,21,22)
InChIKeyXTTMXMRKFPIERH-UHFFFAOYSA-N
XLogP3.32
TPSA106.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.34
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 11995626
(4-methylphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 11995627
(2-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83082788
4-[(4-iodophenoxy)methyl]-1,2-dimethoxybenzene
CID 61400160
1-iodo-4-[(2-methoxyphenoxy)methyl]benzene
CID 65490532
3-[(4-iodophenyl)methoxy]-5-methoxybenzenecarboximidamide
CID 103567720
methyl 5-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]furan-2-carboxylate
CID 83083324
2-[(4-iodophenyl)methoxy]-5-methoxyaniline
CID 65498773
4-[(2,4-dimethylphenoxy)methyl]-2-methoxybenzenecarboximidamide
CID 106791193
(4-methoxy-3-phenylmethoxyphenyl)methanamine
CID 12649335
1-[(4-iodophenyl)methoxy]-3,5-dimethoxybenzene
CID 65490326
4-[(4-chlorophenyl)methoxy]-3-methoxybenzenecarboximidamide;hydrochloride
CID 82240843

Frequently Asked Questions

What is the IUPAC name of [3-[(4-iodophenyl)methoxy]-4-methoxyphenyl]methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of [3-[(4-iodophenyl)methoxy]-4-methoxyphenyl]methyl N-(diaminomethylidene)carbamimidothioate (CID 73213198) is [3-[(4-iodophenyl)methoxy]-4-methoxyphenyl]methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for [3-[(4-iodophenyl)methoxy]-4-methoxyphenyl]methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for [3-[(4-iodophenyl)methoxy]-4-methoxyphenyl]methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCc1ccc(OC)c(OCc2ccc(I)cc2)c1.
What is the InChIKey of [3-[(4-iodophenyl)methoxy]-4-methoxyphenyl]methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is XTTMXMRKFPIERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19IN4O2S/c1-23-14-7-4-12(10-25-17(21)22-16(19)20)8-15(14)24-9-11-2-5-13(18)6-3-11/h2-8H,9-10H2,1H3,(H5,19,20,21,22).
What are the key properties of [3-[(4-iodophenyl)methoxy]-4-methoxyphenyl]methyl N-(diaminomethylidene)carbamimidothioate?
[3-[(4-iodophenyl)methoxy]-4-methoxyphenyl]methyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 470.34 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-iodophenyl)methoxy]-4-methoxyphenyl]methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 73213198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).