1-[(4-fluorophenyl)methyl]-3-[1-(4-methoxyphenyl)ethyl]thiourea

C17H19FN2OS — CID 19675860

IUPAC1-[(4-fluorophenyl)methyl]-3-[1-(4-methoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(C(C)NC(=S)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C17H19FN2OS/c1-12(14-5-9-16(21-2)10-6-14)20-17(22)19-11-13-3-7-15(18)8-4-13/h3-10,12H,11H2,1-2H3,(H2,19,20,22)
InChIKeyDTTLWOVQNSOJRL-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.56
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-3-[1-(4-methoxyphenyl)ethyl]thiourea

1-[(4-fluorophenyl)methyl]-3-[1-(4-methoxyphenyl)ethyl]thiourea (PubChem CID 19675860) has the molecular formula C17H19FN2OS and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[1-(4-methoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[1-(4-methoxyphenyl)ethyl]thiourea
PubChem CID19675860
Molecular FormulaC17H19FN2OS
Molecular Weight318.42 g/mol
Exact Mass318.12
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[1-(4-methoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(C(C)NC(=S)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C17H19FN2OS/c1-12(14-5-9-16(21-2)10-6-14)20-17(22)19-11-13-3-7-15(18)8-4-13/h3-10,12H,11H2,1-2H3,(H2,19,20,22)
InChIKeyDTTLWOVQNSOJRL-UHFFFAOYSA-N
XLogP3.56
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.56
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-[1-(4-methoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[1-(4-methoxyphenyl)ethyl]thiourea (CID 19675860) is 1-[(4-fluorophenyl)methyl]-3-[1-(4-methoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[1-(4-methoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[1-(4-methoxyphenyl)ethyl]thiourea is COc1ccc(C(C)NC(=S)NCc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[1-(4-methoxyphenyl)ethyl]thiourea?
The InChIKey is DTTLWOVQNSOJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2OS/c1-12(14-5-9-16(21-2)10-6-14)20-17(22)19-11-13-3-7-15(18)8-4-13/h3-10,12H,11H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[1-(4-methoxyphenyl)ethyl]thiourea?
1-[(4-fluorophenyl)methyl]-3-[1-(4-methoxyphenyl)ethyl]thiourea has a molecular weight of 318.42 g/mol, XLogP of 3.56, 5 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-[1-(4-methoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 19675860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).