1-benzyl-1-[(4-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea

C19H23FN2OS — CID 5016720

IUPAC1-benzyl-1-[(4-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)N(Cc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C19H23FN2OS/c1-23-13-5-12-21-19(24)22(14-16-6-3-2-4-7-16)15-17-8-10-18(20)11-9-17/h2-4,6-11H,5,12-15H2,1H3,(H,21,24)
InChIKeyTXWILQAJCIIIRA-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.74
Rot. Bonds8

About 1-benzyl-1-[(4-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea

1-benzyl-1-[(4-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea (PubChem CID 5016720) has the molecular formula C19H23FN2OS and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-benzyl-1-[(4-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-benzyl-1-[(4-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea
PubChem CID5016720
Molecular FormulaC19H23FN2OS
Molecular Weight346.47 g/mol
Exact Mass346.15
IUPAC Name1-benzyl-1-[(4-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)N(Cc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C19H23FN2OS/c1-23-13-5-12-21-19(24)22(14-16-6-3-2-4-7-16)15-17-8-10-18(20)11-9-17/h2-4,6-11H,5,12-15H2,1H3,(H,21,24)
InChIKeyTXWILQAJCIIIRA-UHFFFAOYSA-N
XLogP3.74
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(4-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-benzyl-1-[(4-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea (CID 5016720) is 1-benzyl-1-[(4-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-benzyl-1-[(4-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-benzyl-1-[(4-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)N(Cc1ccccc1)Cc1ccc(F)cc1.
What is the InChIKey of 1-benzyl-1-[(4-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea?
The InChIKey is TXWILQAJCIIIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2OS/c1-23-13-5-12-21-19(24)22(14-16-6-3-2-4-7-16)15-17-8-10-18(20)11-9-17/h2-4,6-11H,5,12-15H2,1H3,(H,21,24).
What are the key properties of 1-benzyl-1-[(4-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea?
1-benzyl-1-[(4-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea has a molecular weight of 346.47 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(4-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 5016720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).