methyl N-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-N'-[(4-fluorophenyl)methyl]carbamimidothioate

C18H18Cl2FN5S — CID 70494655

IUPACmethyl N-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-N'-[(4-fluorophenyl)methyl]carbamimidothioate
SMILESCS/C(=N\Cc1ccc(F)cc1)Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1
InChIInChI=1S/C18H18Cl2FN5S/c1-27-18(24-10-11-2-4-12(21)5-3-11)25-13-8-14(19)16(15(20)9-13)26-17-22-6-7-23-17/h2-5,8-9H,6-7,10H2,1H3,(H,24,25)(H2,22,23,26)
InChIKeyNOBBUVUWCARSNE-UHFFFAOYSA-N
MW426.35 g/mol
LogP4.83
Rot. Bonds4

About methyl N-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-N'-[(4-fluorophenyl)methyl]carbamimidothioate

methyl N-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-N'-[(4-fluorophenyl)methyl]carbamimidothioate (PubChem CID 70494655) has the molecular formula C18H18Cl2FN5S and a molecular weight of 426.35 g/mol. Its IUPAC name is methyl N-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-N'-[(4-fluorophenyl)methyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-N'-[(4-fluorophenyl)methyl]carbamimidothioate
PubChem CID70494655
Molecular FormulaC18H18Cl2FN5S
Molecular Weight426.35 g/mol
Exact Mass425.06
IUPAC Namemethyl N-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-N'-[(4-fluorophenyl)methyl]carbamimidothioate
SMILESCS/C(=N\Cc1ccc(F)cc1)Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1
InChIInChI=1S/C18H18Cl2FN5S/c1-27-18(24-10-11-2-4-12(21)5-3-11)25-13-8-14(19)16(15(20)9-13)26-17-22-6-7-23-17/h2-5,8-9H,6-7,10H2,1H3,(H,24,25)(H2,22,23,26)
InChIKeyNOBBUVUWCARSNE-UHFFFAOYSA-N
XLogP4.83
TPSA60.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-N'-[(4-fluorophenyl)methyl]carbamimidothioate?
The IUPAC name of methyl N-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-N'-[(4-fluorophenyl)methyl]carbamimidothioate (CID 70494655) is methyl N-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-N'-[(4-fluorophenyl)methyl]carbamimidothioate.
What is the SMILES notation for methyl N-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-N'-[(4-fluorophenyl)methyl]carbamimidothioate?
The canonical SMILES for methyl N-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-N'-[(4-fluorophenyl)methyl]carbamimidothioate is CS/C(=N\Cc1ccc(F)cc1)Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1.
What is the InChIKey of methyl N-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-N'-[(4-fluorophenyl)methyl]carbamimidothioate?
The InChIKey is NOBBUVUWCARSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2FN5S/c1-27-18(24-10-11-2-4-12(21)5-3-11)25-13-8-14(19)16(15(20)9-13)26-17-22-6-7-23-17/h2-5,8-9H,6-7,10H2,1H3,(H,24,25)(H2,22,23,26).
What are the key properties of methyl N-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-N'-[(4-fluorophenyl)methyl]carbamimidothioate?
methyl N-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-N'-[(4-fluorophenyl)methyl]carbamimidothioate has a molecular weight of 426.35 g/mol, XLogP of 4.83, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-N'-[(4-fluorophenyl)methyl]carbamimidothioate is sourced from PubChem (CID 70494655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).