1-butyl-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]thiourea

C19H22F2N2O2S — CID 9213948

IUPAC1-butyl-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]thiourea
SMILESCCCCNC(=S)Nc1ccc(OC(F)F)c(-c2ccc(OC)cc2)c1
InChIInChI=1S/C19H22F2N2O2S/c1-3-4-11-22-19(26)23-14-7-10-17(25-18(20)21)16(12-14)13-5-8-15(24-2)9-6-13/h5-10,12,18H,3-4,11H2,1-2H3,(H2,22,23,26)
InChIKeyBGPDQGZCZIZPAJ-UHFFFAOYSA-N
MW380.46 g/mol
LogP5.05
Rot. Bonds8

About 1-butyl-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]thiourea

1-butyl-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]thiourea (PubChem CID 9213948) has the molecular formula C19H22F2N2O2S and a molecular weight of 380.46 g/mol. Its IUPAC name is 1-butyl-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]thiourea
PubChem CID9213948
Molecular FormulaC19H22F2N2O2S
Molecular Weight380.46 g/mol
Exact Mass380.14
IUPAC Name1-butyl-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]thiourea
SMILESCCCCNC(=S)Nc1ccc(OC(F)F)c(-c2ccc(OC)cc2)c1
InChIInChI=1S/C19H22F2N2O2S/c1-3-4-11-22-19(26)23-14-7-10-17(25-18(20)21)16(12-14)13-5-8-15(24-2)9-6-13/h5-10,12,18H,3-4,11H2,1-2H3,(H2,22,23,26)
InChIKeyBGPDQGZCZIZPAJ-UHFFFAOYSA-N
XLogP5.05
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.46
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-methylbutanamide
CID 24576079
N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2-(4-fluorophenyl)acetamide
CID 46813370
N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-[(2-phenylacetyl)amino]propanamide
CID 24597982
1-dodecyl-3-(4-methoxyphenyl)thiourea
CID 19651361
1-[(6-chloro-3-pyridinyl)methyl]-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]urea
CID 78892694
1-(3-hydroxypropyl)-3-(4-methoxyphenyl)thiourea
CID 2285324
1-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030
N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-fluoro-4-methoxybenzamide
CID 24513384
(2S)-N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2-[(2-methoxyacetyl)amino]propanamide
CID 51939888
N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-3-methylthiophene-2-carboxamide
CID 46674438
1-(3-methoxyphenyl)-3-pentylthiourea
CID 8619704
N-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]-2-methyl-5-methylsulfonylbenzamide
CID 55369373

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]thiourea?
The IUPAC name of 1-butyl-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]thiourea (CID 9213948) is 1-butyl-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]thiourea.
What is the SMILES notation for 1-butyl-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]thiourea?
The canonical SMILES for 1-butyl-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]thiourea is CCCCNC(=S)Nc1ccc(OC(F)F)c(-c2ccc(OC)cc2)c1.
What is the InChIKey of 1-butyl-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]thiourea?
The InChIKey is BGPDQGZCZIZPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O2S/c1-3-4-11-22-19(26)23-14-7-10-17(25-18(20)21)16(12-14)13-5-8-15(24-2)9-6-13/h5-10,12,18H,3-4,11H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-butyl-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]thiourea?
1-butyl-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]thiourea has a molecular weight of 380.46 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-(difluoromethoxy)-3-(4-methoxyphenyl)phenyl]thiourea is sourced from PubChem (CID 9213948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).