1-[(3-fluorophenyl)methyl]-3-(4-prop-2-enoxyphenyl)thiourea

C17H17FN2OS — CID 100763759

IUPAC1-[(3-fluorophenyl)methyl]-3-(4-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1ccc(NC(=S)NCc2cccc(F)c2)cc1
InChIInChI=1S/C17H17FN2OS/c1-2-10-21-16-8-6-15(7-9-16)20-17(22)19-12-13-4-3-5-14(18)11-13/h2-9,11H,1,10,12H2,(H2,19,20,22)
InChIKeyVZVITRLAXBAFKI-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.88
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-3-(4-prop-2-enoxyphenyl)thiourea

1-[(3-fluorophenyl)methyl]-3-(4-prop-2-enoxyphenyl)thiourea (PubChem CID 100763759) has the molecular formula C17H17FN2OS and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-(4-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-(4-prop-2-enoxyphenyl)thiourea
PubChem CID100763759
Molecular FormulaC17H17FN2OS
Molecular Weight316.40 g/mol
Exact Mass316.10
IUPAC Name1-[(3-fluorophenyl)methyl]-3-(4-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1ccc(NC(=S)NCc2cccc(F)c2)cc1
InChIInChI=1S/C17H17FN2OS/c1-2-10-21-16-8-6-15(7-9-16)20-17(22)19-12-13-4-3-5-14(18)11-13/h2-9,11H,1,10,12H2,(H2,19,20,22)
InChIKeyVZVITRLAXBAFKI-UHFFFAOYSA-N
XLogP3.88
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-prop-2-enoxyphenyl)-3-(1H-pyrrol-2-ylmethyl)thiourea
CID 58752936
1-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100710191
1-[(3-methylphenyl)methyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100628390
4-[(3-fluorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100763801
1-(3-prop-2-enoxyphenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 100596497
1-[(4-fluorophenyl)methyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 2210967
1-(2-methoxyethyl)-3-(4-prop-2-enoxyphenyl)thiourea
CID 100584082
1-[1-(4-fluorophenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 133215356
1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100758708
1-[(3-fluorophenyl)methyl]-3-propylthiourea
CID 115579624
N-[(3-fluorophenyl)methyl]carbamothioyl chloride
CID 171371509
1-cyclopentyl-3-(4-prop-2-enoxyphenyl)thiourea
CID 100582894

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-(4-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-(4-prop-2-enoxyphenyl)thiourea (CID 100763759) is 1-[(3-fluorophenyl)methyl]-3-(4-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-(4-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-(4-prop-2-enoxyphenyl)thiourea is C=CCOc1ccc(NC(=S)NCc2cccc(F)c2)cc1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-(4-prop-2-enoxyphenyl)thiourea?
The InChIKey is VZVITRLAXBAFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2OS/c1-2-10-21-16-8-6-15(7-9-16)20-17(22)19-12-13-4-3-5-14(18)11-13/h2-9,11H,1,10,12H2,(H2,19,20,22).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-(4-prop-2-enoxyphenyl)thiourea?
1-[(3-fluorophenyl)methyl]-3-(4-prop-2-enoxyphenyl)thiourea has a molecular weight of 316.40 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-(4-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 100763759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).