1-[3-(1,1-difluoroethylsulfanyl)phenyl]-3-(1H-indol-5-yl)urea

C17H15F2N3OS — CID 155742454

IUPAC1-[3-(1,1-difluoroethylsulfanyl)phenyl]-3-(1H-indol-5-yl)urea
SMILESCC(F)(F)Sc1cccc(NC(=O)Nc2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C17H15F2N3OS/c1-17(18,19)24-14-4-2-3-12(10-14)21-16(23)22-13-5-6-15-11(9-13)7-8-20-15/h2-10,20H,1H3,(H2,21,22,23)
InChIKeyCWIIIEXWDUTGMR-UHFFFAOYSA-N
MW347.39 g/mol
LogP5.52
Rot. Bonds4

About 1-[3-(1,1-difluoroethylsulfanyl)phenyl]-3-(1H-indol-5-yl)urea

1-[3-(1,1-difluoroethylsulfanyl)phenyl]-3-(1H-indol-5-yl)urea (PubChem CID 155742454) has the molecular formula C17H15F2N3OS and a molecular weight of 347.39 g/mol. Its IUPAC name is 1-[3-(1,1-difluoroethylsulfanyl)phenyl]-3-(1H-indol-5-yl)urea.

Molecular Properties

Compound Name1-[3-(1,1-difluoroethylsulfanyl)phenyl]-3-(1H-indol-5-yl)urea
PubChem CID155742454
Molecular FormulaC17H15F2N3OS
Molecular Weight347.39 g/mol
Exact Mass347.09
IUPAC Name1-[3-(1,1-difluoroethylsulfanyl)phenyl]-3-(1H-indol-5-yl)urea
SMILESCC(F)(F)Sc1cccc(NC(=O)Nc2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C17H15F2N3OS/c1-17(18,19)24-14-4-2-3-12(10-14)21-16(23)22-13-5-6-15-11(9-13)7-8-20-15/h2-10,20H,1H3,(H2,21,22,23)
InChIKeyCWIIIEXWDUTGMR-UHFFFAOYSA-N
XLogP5.52
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.39
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-fluorophenyl)-3-(1H-indol-5-yl)urea
CID 155412366
2,2,3,3-tetrafluoro-N-(1H-indol-5-yl)propanamide
CID 103732445
1-(1H-indol-5-yl)-3-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]urea
CID 155746688
1-(4,6-dimethyl-2-pyridinyl)-3-(1H-indol-5-yl)urea
CID 155412355
3-hydroxy-N-(1H-indol-5-yl)-3-phenylbutanamide
CID 110024564
N-(3-methylsulfanylphenyl)-1H-indole-6-carboxamide
CID 39709233
2-(aminomethyl)-2-ethyl-N-(1H-indol-5-yl)butanamide
CID 115432352
1-[4-(5-fluoro-1H-indol-2-yl)phenyl]-3-(3-methylsulfanylphenyl)urea
CID 46381079
1-(2-hydroxy-2,5-dimethylhexyl)-3-(1H-indol-5-yl)urea
CID 111453354
1-(1H-indol-5-yl)-3-[(1S)-1-phenylpropyl]urea
CID 155432644
2-(3-fluorophenoxy)-N-(1H-indol-5-yl)acetamide
CID 110730759
N'-(3-carbamoylphenyl)-N-(1H-indol-5-yl)butanediamide
CID 59103523

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-difluoroethylsulfanyl)phenyl]-3-(1H-indol-5-yl)urea?
The IUPAC name of 1-[3-(1,1-difluoroethylsulfanyl)phenyl]-3-(1H-indol-5-yl)urea (CID 155742454) is 1-[3-(1,1-difluoroethylsulfanyl)phenyl]-3-(1H-indol-5-yl)urea.
What is the SMILES notation for 1-[3-(1,1-difluoroethylsulfanyl)phenyl]-3-(1H-indol-5-yl)urea?
The canonical SMILES for 1-[3-(1,1-difluoroethylsulfanyl)phenyl]-3-(1H-indol-5-yl)urea is CC(F)(F)Sc1cccc(NC(=O)Nc2ccc3[nH]ccc3c2)c1.
What is the InChIKey of 1-[3-(1,1-difluoroethylsulfanyl)phenyl]-3-(1H-indol-5-yl)urea?
The InChIKey is CWIIIEXWDUTGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3OS/c1-17(18,19)24-14-4-2-3-12(10-14)21-16(23)22-13-5-6-15-11(9-13)7-8-20-15/h2-10,20H,1H3,(H2,21,22,23).
What are the key properties of 1-[3-(1,1-difluoroethylsulfanyl)phenyl]-3-(1H-indol-5-yl)urea?
1-[3-(1,1-difluoroethylsulfanyl)phenyl]-3-(1H-indol-5-yl)urea has a molecular weight of 347.39 g/mol, XLogP of 5.52, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-difluoroethylsulfanyl)phenyl]-3-(1H-indol-5-yl)urea is sourced from PubChem (CID 155742454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).