1-[2-(difluoromethoxy)-6-methylphenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea

C18H19F3N2O2S — CID 56557413

IUPAC1-[2-(difluoromethoxy)-6-methylphenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea
SMILESCc1cccc(OC(F)F)c1NC(=O)NCCCSc1ccc(F)cc1
InChIInChI=1S/C18H19F3N2O2S/c1-12-4-2-5-15(25-17(20)21)16(12)23-18(24)22-10-3-11-26-14-8-6-13(19)7-9-14/h2,4-9,17H,3,10-11H2,1H3,(H2,22,23,24)
InChIKeyNUDBTCHSVYORQK-UHFFFAOYSA-N
MW384.42 g/mol
LogP5.04
Rot. Bonds8

About 1-[2-(difluoromethoxy)-6-methylphenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea

1-[2-(difluoromethoxy)-6-methylphenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea (PubChem CID 56557413) has the molecular formula C18H19F3N2O2S and a molecular weight of 384.42 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-6-methylphenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-6-methylphenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea
PubChem CID56557413
Molecular FormulaC18H19F3N2O2S
Molecular Weight384.42 g/mol
Exact Mass384.11
IUPAC Name1-[2-(difluoromethoxy)-6-methylphenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea
SMILESCc1cccc(OC(F)F)c1NC(=O)NCCCSc1ccc(F)cc1
InChIInChI=1S/C18H19F3N2O2S/c1-12-4-2-5-15(25-17(20)21)16(12)23-18(24)22-10-3-11-26-14-8-6-13(19)7-9-14/h2,4-9,17H,3,10-11H2,1H3,(H2,22,23,24)
InChIKeyNUDBTCHSVYORQK-UHFFFAOYSA-N
XLogP5.04
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.42
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]urea
CID 56557319
3-(difluoromethoxy)-N-[3-(4-fluorophenyl)sulfanylpropyl]-4-methoxybenzamide
CID 55741143
1-[2-(difluoromethoxy)-6-methylphenyl]-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111111724
methyl 3-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]-4-methylbenzoate
CID 52593675
1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-methyl-3-nitrophenyl)urea
CID 52590808
2-[2-[3-(4-fluorophenyl)sulfanylpropylcarbamoylamino]phenyl]-N-methylacetamide
CID 55697446
1-[2-(difluoromethoxy)-6-methylphenyl]-3-[(1-phenylcyclobutyl)methyl]urea
CID 56586698
1-[2-(difluoromethoxy)-6-methylphenyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]urea
CID 56557318
1-(3-chloropropyl)-3-(2,6-dimethylphenyl)urea
CID 13326597
2-amino-N-[3-(4-fluorophenyl)sulfanylpropyl]propanamide;hydrochloride
CID 119268290
7-amino-N-[2-(difluoromethoxy)-6-methylphenyl]heptanamide
CID 119764624
1-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(5-methylpyrazol-1-yl)phenyl]urea
CID 56554465

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-6-methylphenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea?
The IUPAC name of 1-[2-(difluoromethoxy)-6-methylphenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea (CID 56557413) is 1-[2-(difluoromethoxy)-6-methylphenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea.
What is the SMILES notation for 1-[2-(difluoromethoxy)-6-methylphenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea?
The canonical SMILES for 1-[2-(difluoromethoxy)-6-methylphenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea is Cc1cccc(OC(F)F)c1NC(=O)NCCCSc1ccc(F)cc1.
What is the InChIKey of 1-[2-(difluoromethoxy)-6-methylphenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea?
The InChIKey is NUDBTCHSVYORQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2S/c1-12-4-2-5-15(25-17(20)21)16(12)23-18(24)22-10-3-11-26-14-8-6-13(19)7-9-14/h2,4-9,17H,3,10-11H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-(difluoromethoxy)-6-methylphenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea?
1-[2-(difluoromethoxy)-6-methylphenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea has a molecular weight of 384.42 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-6-methylphenyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]urea is sourced from PubChem (CID 56557413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).