1-(4-butylphenyl)-3-(3,5-difluorophenyl)thiourea

C17H18F2N2S — CID 53488849

IUPAC1-(4-butylphenyl)-3-(3,5-difluorophenyl)thiourea
SMILESCCCCc1ccc(NC(=S)Nc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C17H18F2N2S/c1-2-3-4-12-5-7-15(8-6-12)20-17(22)21-16-10-13(18)9-14(19)11-16/h5-11H,2-4H2,1H3,(H2,20,21,22)
InChIKeyRWZNGZALDMLLAP-UHFFFAOYSA-N
MW320.41 g/mol
LogP5.12
Rot. Bonds5

About 1-(4-butylphenyl)-3-(3,5-difluorophenyl)thiourea

1-(4-butylphenyl)-3-(3,5-difluorophenyl)thiourea (PubChem CID 53488849) has the molecular formula C17H18F2N2S and a molecular weight of 320.41 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-(3,5-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-(3,5-difluorophenyl)thiourea
PubChem CID53488849
Molecular FormulaC17H18F2N2S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name1-(4-butylphenyl)-3-(3,5-difluorophenyl)thiourea
SMILESCCCCc1ccc(NC(=S)Nc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C17H18F2N2S/c1-2-3-4-12-5-7-15(8-6-12)20-17(22)21-16-10-13(18)9-14(19)11-16/h5-11H,2-4H2,1H3,(H2,20,21,22)
InChIKeyRWZNGZALDMLLAP-UHFFFAOYSA-N
XLogP5.12
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.41
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-hexylphenyl)thiourea
CID 102145754
2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid
CID 19649094
1-(4-butylphenyl)-3-(dimethylamino)thiourea
CID 8626030
N-[(4-butylphenyl)carbamothioyl]-3-fluorobenzamide
CID 2279604
1-(4-butylphenyl)-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
CID 8618159
1-(4-butylphenyl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea
CID 19686941
N-[(4-butylphenyl)carbamothioyl]propanamide
CID 4281226
1-(4-butylphenyl)-3-[3-chloro-4-(difluoromethoxy)phenyl]thiourea
CID 2621244
1-(4-butylphenyl)-3-(2-ethoxyethyl)thiourea
CID 4665147
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-butylphenyl)thiourea
CID 19687443
1-(4-butylphenyl)-3-(5-methyl-2-pyridinyl)thiourea
CID 8017252
1-(4-fluorophenyl)-3-pentylthiourea
CID 19650686

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-(3,5-difluorophenyl)thiourea?
The IUPAC name of 1-(4-butylphenyl)-3-(3,5-difluorophenyl)thiourea (CID 53488849) is 1-(4-butylphenyl)-3-(3,5-difluorophenyl)thiourea.
What is the SMILES notation for 1-(4-butylphenyl)-3-(3,5-difluorophenyl)thiourea?
The canonical SMILES for 1-(4-butylphenyl)-3-(3,5-difluorophenyl)thiourea is CCCCc1ccc(NC(=S)Nc2cc(F)cc(F)c2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-(3,5-difluorophenyl)thiourea?
The InChIKey is RWZNGZALDMLLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2S/c1-2-3-4-12-5-7-15(8-6-12)20-17(22)21-16-10-13(18)9-14(19)11-16/h5-11H,2-4H2,1H3,(H2,20,21,22).
What are the key properties of 1-(4-butylphenyl)-3-(3,5-difluorophenyl)thiourea?
1-(4-butylphenyl)-3-(3,5-difluorophenyl)thiourea has a molecular weight of 320.41 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-(3,5-difluorophenyl)thiourea is sourced from PubChem (CID 53488849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).