1-(3H-benzimidazol-5-yl)-3-[(4-fluorophenyl)methyl]thiourea

C15H13FN4S — CID 25062914

IUPAC1-(3H-benzimidazol-5-yl)-3-[(4-fluorophenyl)methyl]thiourea
SMILESFc1ccc(CNC(=S)Nc2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C15H13FN4S/c16-11-3-1-10(2-4-11)8-17-15(21)20-12-5-6-13-14(7-12)19-9-18-13/h1-7,9H,8H2,(H,18,19)(H2,17,20,21)
InChIKeyMHMZFLWGVRUZQM-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.19
Rot. Bonds3

About 1-(3H-benzimidazol-5-yl)-3-[(4-fluorophenyl)methyl]thiourea

1-(3H-benzimidazol-5-yl)-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 25062914) has the molecular formula C15H13FN4S and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID25062914
Molecular FormulaC15H13FN4S
Molecular Weight300.36 g/mol
Exact Mass300.08
IUPAC Name1-(3H-benzimidazol-5-yl)-3-[(4-fluorophenyl)methyl]thiourea
SMILESFc1ccc(CNC(=S)Nc2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C15H13FN4S/c16-11-3-1-10(2-4-11)8-17-15(21)20-12-5-6-13-14(7-12)19-9-18-13/h1-7,9H,8H2,(H,18,19)(H2,17,20,21)
InChIKeyMHMZFLWGVRUZQM-UHFFFAOYSA-N
XLogP3.19
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.19
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-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202
1-(3H-benzimidazol-5-yl)-3-[(2,3-dimethoxyphenyl)methyl]thiourea;ethane
CID 145497541
2-(3H-benzimidazol-5-yl)-N-(4-fluorophenyl)acetamide
CID 110772459
N-(3H-benzimidazol-5-ylmethyl)-3-(4-fluorophenyl)propanamide
CID 110785494
1-(3H-benzimidazol-5-yl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 25056225
1-(3H-benzimidazol-5-yl)-3-(2,4-difluorophenyl)urea
CID 108886039
N-benzyl-3H-benzimidazol-5-amine
CID 53441479
N-(3H-benzimidazol-5-yl)-2-fluorobenzamide
CID 110724315
N-(3H-benzimidazol-5-yl)carbamoyl chloride
CID 115194411
3H-benzimidazol-5-ylcarbamothioic S-acid
CID 115169734
N-(3H-benzimidazol-5-ylmethyl)carbamoyl chloride
CID 115194686
1-[(6-amino-3-pyridinyl)methyl]-3-[2,3-bis(4-fluorophenyl)quinoxalin-6-yl]thiourea
CID 169286552

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-3-[(4-fluorophenyl)methyl]thiourea (CID 25062914) is 1-(3H-benzimidazol-5-yl)-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-3-[(4-fluorophenyl)methyl]thiourea is Fc1ccc(CNC(=S)Nc2ccc3nc[nH]c3c2)cc1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is MHMZFLWGVRUZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4S/c16-11-3-1-10(2-4-11)8-17-15(21)20-12-5-6-13-14(7-12)19-9-18-13/h1-7,9H,8H2,(H,18,19)(H2,17,20,21).
What are the key properties of 1-(3H-benzimidazol-5-yl)-3-[(4-fluorophenyl)methyl]thiourea?
1-(3H-benzimidazol-5-yl)-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 300.36 g/mol, XLogP of 3.19, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 25062914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).