1-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea

C17H19FN2OS — CID 100635319

IUPAC1-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea
SMILESCC(C)Oc1cccc(NC(=S)NCc2ccc(F)cc2)c1
InChIInChI=1S/C17H19FN2OS/c1-12(2)21-16-5-3-4-15(10-16)20-17(22)19-11-13-6-8-14(18)9-7-13/h3-10,12H,11H2,1-2H3,(H2,19,20,22)
InChIKeyCEYUYTYTDXTTFD-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.10
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea

1-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea (PubChem CID 100635319) has the molecular formula C17H19FN2OS and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea
PubChem CID100635319
Molecular FormulaC17H19FN2OS
Molecular Weight318.42 g/mol
Exact Mass318.12
IUPAC Name1-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea
SMILESCC(C)Oc1cccc(NC(=S)NCc2ccc(F)cc2)c1
InChIInChI=1S/C17H19FN2OS/c1-12(2)21-16-5-3-4-15(10-16)20-17(22)19-11-13-6-8-14(18)9-7-13/h3-10,12H,11H2,1-2H3,(H2,19,20,22)
InChIKeyCEYUYTYTDXTTFD-UHFFFAOYSA-N
XLogP4.10
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 ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-propan-2-yloxyphenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 100595465
1-(3-propan-2-yloxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea
CID 100681927
1-[(2-ethoxyphenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100634662
1-(3-chloro-4-methylphenyl)-3-[(3-propan-2-yloxyphenyl)methyl]thiourea
CID 100665632
1-[3-(4-chlorophenyl)propyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100673188
N-[(3-propan-2-yloxyphenyl)carbamothioyl]acetamide
CID 17154871
1-tert-butyl-3-(3-propan-2-yloxyphenyl)thiourea
CID 100582169
2-[(4-fluorophenyl)methylsulfanyl]-N-(3-propan-2-yloxyphenyl)acetamide
CID 38019493
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202
1-pentan-2-yl-3-(3-propan-2-yloxyphenyl)thiourea
CID 133174482
2-(4-chlorophenyl)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]acetamide
CID 17154881
1-[4-(difluoromethoxy)phenyl]-3-[(4-fluorophenyl)methyl]thiourea
CID 2449597

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea (CID 100635319) is 1-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea is CC(C)Oc1cccc(NC(=S)NCc2ccc(F)cc2)c1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea?
The InChIKey is CEYUYTYTDXTTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2OS/c1-12(2)21-16-5-3-4-15(10-16)20-17(22)19-11-13-6-8-14(18)9-7-13/h3-10,12H,11H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea?
1-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea has a molecular weight of 318.42 g/mol, XLogP of 4.10, 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-(3-propan-2-yloxyphenyl)thiourea is sourced from PubChem (CID 100635319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).