2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethyl carbamimidothioate;hydroiodide

C16H16Cl2FIN2OS — CID 173426832

IUPAC2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethyl carbamimidothioate;hydroiodide
SMILESI.[H]/N=C(\N)SCCc1c(Cl)cc(Cl)cc1OCc1ccc(F)cc1
InChIInChI=1S/C16H15Cl2FN2OS.HI/c17-11-7-14(18)13(5-6-23-16(20)21)15(8-11)22-9-10-1-3-12(19)4-2-10;/h1-4,7-8H,5-6,9H2,(H3,20,21);1H
InChIKeyPAQNHGHDTLXJCE-UHFFFAOYSA-N
MW501.19 g/mol
LogP5.50
Rot. Bonds6

About 2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethyl carbamimidothioate;hydroiodide

2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethyl carbamimidothioate;hydroiodide (PubChem CID 173426832) has the molecular formula C16H16Cl2FIN2OS and a molecular weight of 501.19 g/mol. Its IUPAC name is 2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethyl carbamimidothioate;hydroiodide.

Molecular Properties

Compound Name2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethyl carbamimidothioate;hydroiodide
PubChem CID173426832
Molecular FormulaC16H16Cl2FIN2OS
Molecular Weight501.19 g/mol
Exact Mass499.94
IUPAC Name2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethyl carbamimidothioate;hydroiodide
SMILESI.[H]/N=C(\N)SCCc1c(Cl)cc(Cl)cc1OCc1ccc(F)cc1
InChIInChI=1S/C16H15Cl2FN2OS.HI/c17-11-7-14(18)13(5-6-23-16(20)21)15(8-11)22-9-10-1-3-12(19)4-2-10;/h1-4,7-8H,5-6,9H2,(H3,20,21);1H
InChIKeyPAQNHGHDTLXJCE-UHFFFAOYSA-N
XLogP5.50
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.19
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-(4-chlorophenyl)ethyl carbamimidothioate
CID 18314043
sodium 4-[2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethylsulfonyl]-3-hydroxybutanoate
CID 70519302
[4-(4-fluorophenyl)phenyl]methyl carbamimidothioate
CID 137440601
4-chloro-2-[(4-chlorophenyl)methoxy]benzenecarboximidamide
CID 65126032
2-[(4-fluorophenyl)methoxy]phenol
CID 43143460
4-chloro-3-[(4-fluorophenyl)methoxy]phenol
CID 155746244
3-chloro-4-[(4-fluorophenyl)methoxy]benzamide
CID 91681954
3-(2,4-dichloro-6-phenylmethoxyphenyl)propanal
CID 14225536
4-[(3-chloro-2-fluorophenoxy)methyl]benzenecarboximidamide
CID 116689241
2-[4-(2-sulfanylethyl)phenyl]ethyl carbamimidothioate
CID 89180447
[5-chloro-2-[4-fluoro-2-(sulfanylmethyl)phenoxy]phenyl]methyl carbamimidothioate
CID 145480261
2-(bromomethyl)-1,5-dichloro-3-phenylmethoxybenzene
CID 14225535

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethyl carbamimidothioate;hydroiodide?
The IUPAC name of 2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethyl carbamimidothioate;hydroiodide (CID 173426832) is 2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethyl carbamimidothioate;hydroiodide.
What is the SMILES notation for 2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethyl carbamimidothioate;hydroiodide?
The canonical SMILES for 2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethyl carbamimidothioate;hydroiodide is I.[H]/N=C(\N)SCCc1c(Cl)cc(Cl)cc1OCc1ccc(F)cc1.
What is the InChIKey of 2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethyl carbamimidothioate;hydroiodide?
The InChIKey is PAQNHGHDTLXJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2FN2OS.HI/c17-11-7-14(18)13(5-6-23-16(20)21)15(8-11)22-9-10-1-3-12(19)4-2-10;/h1-4,7-8H,5-6,9H2,(H3,20,21);1H.
What are the key properties of 2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethyl carbamimidothioate;hydroiodide?
2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethyl carbamimidothioate;hydroiodide has a molecular weight of 501.19 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dichloro-6-[(4-fluorophenyl)methoxy]phenyl]ethyl carbamimidothioate;hydroiodide is sourced from PubChem (CID 173426832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).