benzyl N'-[(3-iodo-2-methoxyphenyl)methylideneamino]carbamimidothioate

C16H16IN3OS — CID 168613390

IUPACbenzyl N'-[(3-iodo-2-methoxyphenyl)methylideneamino]carbamimidothioate
SMILESCOc1c(I)cccc1C=NN=C(N)SCc1ccccc1
InChIInChI=1S/C16H16IN3OS/c1-21-15-13(8-5-9-14(15)17)10-19-20-16(18)22-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H2,18,20)
InChIKeyHKVASBDZUUYOKZ-UHFFFAOYSA-N
MW425.30 g/mol
LogP3.88
Rot. Bonds5

About benzyl N'-[(3-iodo-2-methoxyphenyl)methylideneamino]carbamimidothioate

benzyl N'-[(3-iodo-2-methoxyphenyl)methylideneamino]carbamimidothioate (PubChem CID 168613390) has the molecular formula C16H16IN3OS and a molecular weight of 425.30 g/mol. Its IUPAC name is benzyl N'-[(3-iodo-2-methoxyphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(3-iodo-2-methoxyphenyl)methylideneamino]carbamimidothioate
PubChem CID168613390
Molecular FormulaC16H16IN3OS
Molecular Weight425.30 g/mol
Exact Mass425.01
IUPAC Namebenzyl N'-[(3-iodo-2-methoxyphenyl)methylideneamino]carbamimidothioate
SMILESCOc1c(I)cccc1C=NN=C(N)SCc1ccccc1
InChIInChI=1S/C16H16IN3OS/c1-21-15-13(8-5-9-14(15)17)10-19-20-16(18)22-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H2,18,20)
InChIKeyHKVASBDZUUYOKZ-UHFFFAOYSA-N
XLogP3.88
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 53.88
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
benzyl N'-[[3-methoxy-2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612259
benzyl N'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate
CID 168612618
benzyl N'-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612866
benzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate
CID 168611160
benzyl N'-[[2-(2-methylphenyl)phenyl]methylideneamino]carbamimidothioate
CID 168611776
benzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168610989
benzyl N'-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612069
benzyl N'-[[2-(butoxymethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611472
benzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168613115
benzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate
CID 168611829
benzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612249

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(3-iodo-2-methoxyphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(3-iodo-2-methoxyphenyl)methylideneamino]carbamimidothioate (CID 168613390) is benzyl N'-[(3-iodo-2-methoxyphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(3-iodo-2-methoxyphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(3-iodo-2-methoxyphenyl)methylideneamino]carbamimidothioate is COc1c(I)cccc1C=NN=C(N)SCc1ccccc1.
What is the InChIKey of benzyl N'-[(3-iodo-2-methoxyphenyl)methylideneamino]carbamimidothioate?
The InChIKey is HKVASBDZUUYOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16IN3OS/c1-21-15-13(8-5-9-14(15)17)10-19-20-16(18)22-11-12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H2,18,20).
What are the key properties of benzyl N'-[(3-iodo-2-methoxyphenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(3-iodo-2-methoxyphenyl)methylideneamino]carbamimidothioate has a molecular weight of 425.30 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(3-iodo-2-methoxyphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168613390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).