3-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1-propylthiourea

C20H23FN4S — CID 45076351

IUPAC3-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1-propylthiourea
SMILESCCCN(Cc1ccc(F)cc1)C(=S)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C20H23FN4S/c1-2-13-25(14-15-7-9-16(21)10-8-15)20(26)22-12-11-19-23-17-5-3-4-6-18(17)24-19/h3-10H,2,11-14H2,1H3,(H,22,26)(H,23,24)
InChIKeyGLUCXQRODBPRAS-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.03
Rot. Bonds7

About 3-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1-propylthiourea

3-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1-propylthiourea (PubChem CID 45076351) has the molecular formula C20H23FN4S and a molecular weight of 370.50 g/mol. Its IUPAC name is 3-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1-propylthiourea.

Molecular Properties

Compound Name3-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1-propylthiourea
PubChem CID45076351
Molecular FormulaC20H23FN4S
Molecular Weight370.50 g/mol
Exact Mass370.16
IUPAC Name3-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1-propylthiourea
SMILESCCCN(Cc1ccc(F)cc1)C(=S)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C20H23FN4S/c1-2-13-25(14-15-7-9-16(21)10-8-15)20(26)22-12-11-19-23-17-5-3-4-6-18(17)24-19/h3-10H,2,11-14H2,1H3,(H,22,26)(H,23,24)
InChIKeyGLUCXQRODBPRAS-UHFFFAOYSA-N
XLogP4.03
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-phenylthiourea
CID 3789743
1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-(4-methoxyphenyl)thiourea
CID 3869629
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]urea
CID 1454622
1-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-(3-methoxyphenyl)thiourea
CID 3224022
4-[[2-(1H-benzimidazol-2-yl)ethyl-[(4-fluorophenyl)methyl]carbamoyl]amino]benzoic acid
CID 22300931
2-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111307259
N-[2-(1H-benzimidazol-2-yl)ethyl]propan-1-amine
CID 82336831
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethylurea
CID 43224751
3-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-1-methylurea
CID 78917153
N-[2-(1H-benzimidazol-2-yl)ethyl]-2,2-difluoro-2-(4-fluorophenyl)acetamide
CID 48592900
N'-[[4-[(1H-benzimidazol-2-ylmethylamino)methyl]phenyl]methyl]-N-[(4-fluorophenyl)methyl]-N'-[2-[(4-fluorophenyl)methylamino]ethyl]ethane-1,2-diamine
CID 59751008
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-methoxyphenyl)thiourea
CID 13196132

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1-propylthiourea?
The IUPAC name of 3-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1-propylthiourea (CID 45076351) is 3-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1-propylthiourea.
What is the SMILES notation for 3-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1-propylthiourea?
The canonical SMILES for 3-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1-propylthiourea is CCCN(Cc1ccc(F)cc1)C(=S)NCCc1nc2ccccc2[nH]1.
What is the InChIKey of 3-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1-propylthiourea?
The InChIKey is GLUCXQRODBPRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4S/c1-2-13-25(14-15-7-9-16(21)10-8-15)20(26)22-12-11-19-23-17-5-3-4-6-18(17)24-19/h3-10H,2,11-14H2,1H3,(H,22,26)(H,23,24).
What are the key properties of 3-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1-propylthiourea?
3-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1-propylthiourea has a molecular weight of 370.50 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-benzimidazol-2-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1-propylthiourea is sourced from PubChem (CID 45076351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).