1-[(4-fluorophenyl)methyl]-3-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]thiourea

C22H18FN3O2S — CID 8942283

IUPAC1-[(4-fluorophenyl)methyl]-3-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]thiourea
SMILESCc1c(C(=O)NNC(=S)NCc2ccc(F)cc2)oc2c1ccc1ccccc12
InChIInChI=1S/C22H18FN3O2S/c1-13-17-11-8-15-4-2-3-5-18(15)20(17)28-19(13)21(27)25-26-22(29)24-12-14-6-9-16(23)10-7-14/h2-11H,12H2,1H3,(H,25,27)(H2,24,26,29)
InChIKeyZVTKHCCNBACPLI-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.34
Rot. Bonds3

About 1-[(4-fluorophenyl)methyl]-3-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]thiourea

1-[(4-fluorophenyl)methyl]-3-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]thiourea (PubChem CID 8942283) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]thiourea
PubChem CID8942283
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]thiourea
SMILESCc1c(C(=O)NNC(=S)NCc2ccc(F)cc2)oc2c1ccc1ccccc12
InChIInChI=1S/C22H18FN3O2S/c1-13-17-11-8-15-4-2-3-5-18(15)20(17)28-19(13)21(27)25-26-22(29)24-12-14-6-9-16(23)10-7-14/h2-11H,12H2,1H3,(H,25,27)(H2,24,26,29)
InChIKeyZVTKHCCNBACPLI-UHFFFAOYSA-N
XLogP4.34
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-3-methylbenzo[g][1]benzofuran-2-carboxamide
CID 7733139
dimethyl-[3-[2-(3-methylbenzo[g][1]benzofuran-2-carbonyl)hydrazinyl]-3-oxopropyl]azanium
CID 9091198
1-[(4-fluorophenyl)methyl]-3-[(2-naphthalen-2-ylacetyl)amino]thiourea
CID 8942575
N-(furan-2-ylmethyl)-3-methylbenzo[g][1]benzofuran-2-carboxamide
CID 7732316
3-methyl-N-[3-(methylamino)propyl]benzo[g][1]benzofuran-2-carboxamide
CID 119430725
3-methyl-N-(3-methylbutyl)benzo[g][1]benzofuran-2-carboxamide
CID 7926460
N'-[2-(4-fluorophenyl)acetyl]-3-methyl-1-benzofuran-2-carbohydrazide
CID 26927325
3-methyl-N-[3-(methylamino)propyl]benzo[g][1]benzofuran-2-carboxamide;hydrochloride
CID 119430724
N-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide
CID 142756981
3-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzo[g][1]benzofuran-2-carboxamide
CID 86825646
1-[(4-fluorophenyl)methyl]-3-[(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)amino]thiourea
CID 8943086
3-methyl-N-[(1R)-1-phenylethyl]benzo[g][1]benzofuran-2-carboxamide
CID 7945436

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]thiourea (CID 8942283) is 1-[(4-fluorophenyl)methyl]-3-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]thiourea is Cc1c(C(=O)NNC(=S)NCc2ccc(F)cc2)oc2c1ccc1ccccc12.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]thiourea?
The InChIKey is ZVTKHCCNBACPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c1-13-17-11-8-15-4-2-3-5-18(15)20(17)28-19(13)21(27)25-26-22(29)24-12-14-6-9-16(23)10-7-14/h2-11H,12H2,1H3,(H,25,27)(H2,24,26,29).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]thiourea?
1-[(4-fluorophenyl)methyl]-3-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]thiourea has a molecular weight of 407.47 g/mol, XLogP of 4.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[(3-methylbenzo[g][1]benzofuran-2-carbonyl)amino]thiourea is sourced from PubChem (CID 8942283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).