1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)thiourea

C13H13FN2S2 — CID 1296118

IUPAC1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)thiourea
SMILESFc1ccc(CNC(=S)NCc2cccs2)cc1
InChIInChI=1S/C13H13FN2S2/c14-11-5-3-10(4-6-11)8-15-13(17)16-9-12-2-1-7-18-12/h1-7H,8-9H2,(H2,15,16,17)
InChIKeyLNLBPZONFPAIME-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.05
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)thiourea

1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 1296118) has the molecular formula C13H13FN2S2 and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)thiourea
PubChem CID1296118
Molecular FormulaC13H13FN2S2
Molecular Weight280.39 g/mol
Exact Mass280.05
IUPAC Name1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)thiourea
SMILESFc1ccc(CNC(=S)NCc2cccs2)cc1
InChIInChI=1S/C13H13FN2S2/c14-11-5-3-10(4-6-11)8-15-13(17)16-9-12-2-1-7-18-12/h1-7H,8-9H2,(H2,15,16,17)
InChIKeyLNLBPZONFPAIME-UHFFFAOYSA-N
XLogP3.05
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.05
H-Bond Donors ≤ 52
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-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)thiourea (CID 1296118) is 1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)thiourea is Fc1ccc(CNC(=S)NCc2cccs2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is LNLBPZONFPAIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2S2/c14-11-5-3-10(4-6-11)8-15-13(17)16-9-12-2-1-7-18-12/h1-7H,8-9H2,(H2,15,16,17).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)thiourea?
1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 280.39 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 1296118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).