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

C17H16Cl2FN5S — CID 88708118

IUPAC1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-[(4-fluorophenyl)methyl]thiourea
SMILESNC(=S)N(Cc1ccc(F)cc1)c1cc(Cl)c(NC2=NCCN2)c(Cl)c1
InChIInChI=1S/C17H16Cl2FN5S/c18-13-7-12(8-14(19)15(13)24-17-22-5-6-23-17)25(16(21)26)9-10-1-3-11(20)4-2-10/h1-4,7-8H,5-6,9H2,(H2,21,26)(H2,22,23,24)
InChIKeyVZSOSEHRBFYMCG-UHFFFAOYSA-N
MW412.32 g/mol
LogP3.75
Rot. Bonds4

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

1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-[(4-fluorophenyl)methyl]thiourea (PubChem CID 88708118) has the molecular formula C17H16Cl2FN5S and a molecular weight of 412.32 g/mol. Its IUPAC name is 1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-[(4-fluorophenyl)methyl]thiourea
PubChem CID88708118
Molecular FormulaC17H16Cl2FN5S
Molecular Weight412.32 g/mol
Exact Mass411.05
IUPAC Name1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-[(4-fluorophenyl)methyl]thiourea
SMILESNC(=S)N(Cc1ccc(F)cc1)c1cc(Cl)c(NC2=NCCN2)c(Cl)c1
InChIInChI=1S/C17H16Cl2FN5S/c18-13-7-12(8-14(19)15(13)24-17-22-5-6-23-17)25(16(21)26)9-10-1-3-11(20)4-2-10/h1-4,7-8H,5-6,9H2,(H2,21,26)(H2,22,23,24)
InChIKeyVZSOSEHRBFYMCG-UHFFFAOYSA-N
XLogP3.75
TPSA65.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-[(4-fluorophenyl)methyl]thiourea (CID 88708118) is 1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-[(4-fluorophenyl)methyl]thiourea is NC(=S)N(Cc1ccc(F)cc1)c1cc(Cl)c(NC2=NCCN2)c(Cl)c1.
What is the InChIKey of 1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is VZSOSEHRBFYMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2FN5S/c18-13-7-12(8-14(19)15(13)24-17-22-5-6-23-17)25(16(21)26)9-10-1-3-11(20)4-2-10/h1-4,7-8H,5-6,9H2,(H2,21,26)(H2,22,23,24).
What are the key properties of 1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-[(4-fluorophenyl)methyl]thiourea?
1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 412.32 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dichloro-4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]-1-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 88708118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).