1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea

C19H17F2N3OS — CID 68952643

IUPAC1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea
SMILESCc1cc2c(NC(=O)NCc3ccc(SC(F)F)cc3)cccc2cn1
InChIInChI=1S/C19H17F2N3OS/c1-12-9-16-14(11-22-12)3-2-4-17(16)24-19(25)23-10-13-5-7-15(8-6-13)26-18(20)21/h2-9,11,18H,10H2,1H3,(H2,23,24,25)
InChIKeyLGRWNTIZUREONP-UHFFFAOYSA-N
MW373.43 g/mol
LogP5.18
Rot. Bonds5

About 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea

1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea (PubChem CID 68952643) has the molecular formula C19H17F2N3OS and a molecular weight of 373.43 g/mol. Its IUPAC name is 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea.

Molecular Properties

Compound Name1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea
PubChem CID68952643
Molecular FormulaC19H17F2N3OS
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea
SMILESCc1cc2c(NC(=O)NCc3ccc(SC(F)F)cc3)cccc2cn1
InChIInChI=1S/C19H17F2N3OS/c1-12-9-16-14(11-22-12)3-2-4-17(16)24-19(25)23-10-13-5-7-15(8-6-13)26-18(20)21/h2-9,11,18H,10H2,1H3,(H2,23,24,25)
InChIKeyLGRWNTIZUREONP-UHFFFAOYSA-N
XLogP5.18
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.43
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-tert-butylphenyl)methyl]-3-(3-methylisoquinolin-5-yl)urea
CID 11725268
1-isoquinolin-5-yl-3-[(3-methylphenyl)methyl]urea
CID 10334463
1-(7-hydroxynaphthalen-1-yl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea
CID 10021474
1-[(3-chloro-4-fluorophenyl)methyl]-3-isoquinolin-5-ylurea
CID 11255965
1-naphthalen-1-yl-3-(naphthalen-1-ylmethyl)urea
CID 27185701
1-isoquinolin-5-yl-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 11725098
1-[(4R)-8-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
CID 46191504
2-methyl-N-(3-methylisoquinolin-5-yl)-4-[(E)-3,3,3-trifluoroprop-1-enyl]benzamide
CID 11854407
1-[[3-bromo-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
CID 22032673
1-[(3-bromophenyl)methyl]-3-naphthalen-1-ylurea
CID 108884702
1-[(2S,4R)-2-(fluoromethyl)-2-methyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
CID 45381057
1-[(4R)-7-chloro-2,2-diethyl-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
CID 25263543

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea?
The IUPAC name of 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea (CID 68952643) is 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea.
What is the SMILES notation for 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea?
The canonical SMILES for 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea is Cc1cc2c(NC(=O)NCc3ccc(SC(F)F)cc3)cccc2cn1.
What is the InChIKey of 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea?
The InChIKey is LGRWNTIZUREONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3OS/c1-12-9-16-14(11-22-12)3-2-4-17(16)24-19(25)23-10-13-5-7-15(8-6-13)26-18(20)21/h2-9,11,18H,10H2,1H3,(H2,23,24,25).
What are the key properties of 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea?
1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea has a molecular weight of 373.43 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethylsulfanyl)phenyl]methyl]-3-(3-methylisoquinolin-5-yl)urea is sourced from PubChem (CID 68952643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).