1-benzyl-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea

C19H17FN2S2 — CID 5141153

IUPAC1-benzyl-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESFc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C19H17FN2S2/c20-17-10-4-5-11-18(17)21-19(23)22(14-16-9-6-12-24-16)13-15-7-2-1-3-8-15/h1-12H,13-14H2,(H,21,23)
InChIKeyQIAWKDSJNHCLCJ-UHFFFAOYSA-N
MW356.49 g/mol
LogP5.29
Rot. Bonds5

About 1-benzyl-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea

1-benzyl-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 5141153) has the molecular formula C19H17FN2S2 and a molecular weight of 356.49 g/mol. Its IUPAC name is 1-benzyl-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID5141153
Molecular FormulaC19H17FN2S2
Molecular Weight356.49 g/mol
Exact Mass356.08
IUPAC Name1-benzyl-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESFc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cccs1
InChIInChI=1S/C19H17FN2S2/c20-17-10-4-5-11-18(17)21-19(23)22(14-16-9-6-12-24-16)13-15-7-2-1-3-8-15/h1-12H,13-14H2,(H,21,23)
InChIKeyQIAWKDSJNHCLCJ-UHFFFAOYSA-N
XLogP5.29
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.49
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-benzyl-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-benzyl-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea (CID 5141153) is 1-benzyl-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-benzyl-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea is Fc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cccs1.
What is the InChIKey of 1-benzyl-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is QIAWKDSJNHCLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2S2/c20-17-10-4-5-11-18(17)21-19(23)22(14-16-9-6-12-24-16)13-15-7-2-1-3-8-15/h1-12H,13-14H2,(H,21,23).
What are the key properties of 1-benzyl-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea?
1-benzyl-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 356.49 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2-fluorophenyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 5141153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).