1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-fluoro-4-methylphenyl)thiourea

C21H17FN4S — CID 24501779

IUPAC1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-fluoro-4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1F
InChIInChI=1S/C21H17FN4S/c1-13-6-9-16(12-17(13)22)24-21(27)23-15-10-7-14(8-11-15)20-25-18-4-2-3-5-19(18)26-20/h2-12H,1H3,(H,25,26)(H2,23,24,27)
InChIKeyFWWALACYERJZNJ-UHFFFAOYSA-N
MW376.46 g/mol
LogP5.49
Rot. Bonds3

About 1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-fluoro-4-methylphenyl)thiourea

1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-fluoro-4-methylphenyl)thiourea (PubChem CID 24501779) has the molecular formula C21H17FN4S and a molecular weight of 376.46 g/mol. Its IUPAC name is 1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-fluoro-4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-fluoro-4-methylphenyl)thiourea
PubChem CID24501779
Molecular FormulaC21H17FN4S
Molecular Weight376.46 g/mol
Exact Mass376.12
IUPAC Name1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-fluoro-4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1F
InChIInChI=1S/C21H17FN4S/c1-13-6-9-16(12-17(13)22)24-21(27)23-15-10-7-14(8-11-15)20-25-18-4-2-3-5-19(18)26-20/h2-12H,1H3,(H,25,26)(H2,23,24,27)
InChIKeyFWWALACYERJZNJ-UHFFFAOYSA-N
XLogP5.49
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-acetylphenyl)-3-[4-(1H-benzimidazol-2-yl)phenyl]thiourea
CID 2393320
1-(4-methoxyphenyl)-3-[4-[6-[(4-methoxyphenyl)carbamothioylamino]-1H-benzimidazol-2-yl]phenyl]thiourea
CID 2488329
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-chloro-4,5-difluorobenzamide
CID 26264638
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-chloro-2-methylphenoxy)propanamide
CID 3413795
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea
CID 17383573
N-[[4-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-propoxybenzamide
CID 2283414
2-[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-1H-benzimidazole
CID 12522580
N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 22777518
[2-(4-methylphenyl)-3H-benzimidazol-5-yl]thiourea
CID 169357931
N-[4-(1H-benzimidazol-2-yl)phenyl]-2,2,2-trichloroacetamide
CID 1348553
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-bromo-4-fluorobenzamide
CID 46823373
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(2-methylphenoxy)acetamide
CID 1369927

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-fluoro-4-methylphenyl)thiourea?
The IUPAC name of 1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-fluoro-4-methylphenyl)thiourea (CID 24501779) is 1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-fluoro-4-methylphenyl)thiourea.
What is the SMILES notation for 1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-fluoro-4-methylphenyl)thiourea?
The canonical SMILES for 1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-fluoro-4-methylphenyl)thiourea is Cc1ccc(NC(=S)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1F.
What is the InChIKey of 1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-fluoro-4-methylphenyl)thiourea?
The InChIKey is FWWALACYERJZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4S/c1-13-6-9-16(12-17(13)22)24-21(27)23-15-10-7-14(8-11-15)20-25-18-4-2-3-5-19(18)26-20/h2-12H,1H3,(H,25,26)(H2,23,24,27).
What are the key properties of 1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-fluoro-4-methylphenyl)thiourea?
1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-fluoro-4-methylphenyl)thiourea has a molecular weight of 376.46 g/mol, XLogP of 5.49, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3-fluoro-4-methylphenyl)thiourea is sourced from PubChem (CID 24501779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).