[2-[(2-methylnaphthalen-1-yl)methylsulfanyl]phenyl]carbamic acid

C19H17NO2S — CID 22744788

IUPAC[2-[(2-methylnaphthalen-1-yl)methylsulfanyl]phenyl]carbamic acid
SMILESCc1ccc2ccccc2c1CSc1ccccc1NC(=O)O
InChIInChI=1S/C19H17NO2S/c1-13-10-11-14-6-2-3-7-15(14)16(13)12-23-18-9-5-4-8-17(18)20-19(21)22/h2-11,20H,12H2,1H3,(H,21,22)
InChIKeyIVUCMIHEFQUCKJ-UHFFFAOYSA-N
MW323.42 g/mol
LogP5.53
Rot. Bonds4

About [2-[(2-methylnaphthalen-1-yl)methylsulfanyl]phenyl]carbamic acid

[2-[(2-methylnaphthalen-1-yl)methylsulfanyl]phenyl]carbamic acid (PubChem CID 22744788) has the molecular formula C19H17NO2S and a molecular weight of 323.42 g/mol. Its IUPAC name is [2-[(2-methylnaphthalen-1-yl)methylsulfanyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[2-[(2-methylnaphthalen-1-yl)methylsulfanyl]phenyl]carbamic acid
PubChem CID22744788
Molecular FormulaC19H17NO2S
Molecular Weight323.42 g/mol
Exact Mass323.10
IUPAC Name[2-[(2-methylnaphthalen-1-yl)methylsulfanyl]phenyl]carbamic acid
SMILESCc1ccc2ccccc2c1CSc1ccccc1NC(=O)O
InChIInChI=1S/C19H17NO2S/c1-13-10-11-14-6-2-3-7-15(14)16(13)12-23-18-9-5-4-8-17(18)20-19(21)22/h2-11,20H,12H2,1H3,(H,21,22)
InChIKeyIVUCMIHEFQUCKJ-UHFFFAOYSA-N
XLogP5.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.42
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylnaphthalen-1-yl)methylsulfanyl]phenyl]carbamic acid?
The IUPAC name of [2-[(2-methylnaphthalen-1-yl)methylsulfanyl]phenyl]carbamic acid (CID 22744788) is [2-[(2-methylnaphthalen-1-yl)methylsulfanyl]phenyl]carbamic acid.
What is the SMILES notation for [2-[(2-methylnaphthalen-1-yl)methylsulfanyl]phenyl]carbamic acid?
The canonical SMILES for [2-[(2-methylnaphthalen-1-yl)methylsulfanyl]phenyl]carbamic acid is Cc1ccc2ccccc2c1CSc1ccccc1NC(=O)O.
What is the InChIKey of [2-[(2-methylnaphthalen-1-yl)methylsulfanyl]phenyl]carbamic acid?
The InChIKey is IVUCMIHEFQUCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2S/c1-13-10-11-14-6-2-3-7-15(14)16(13)12-23-18-9-5-4-8-17(18)20-19(21)22/h2-11,20H,12H2,1H3,(H,21,22).
What are the key properties of [2-[(2-methylnaphthalen-1-yl)methylsulfanyl]phenyl]carbamic acid?
[2-[(2-methylnaphthalen-1-yl)methylsulfanyl]phenyl]carbamic acid has a molecular weight of 323.42 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylnaphthalen-1-yl)methylsulfanyl]phenyl]carbamic acid is sourced from PubChem (CID 22744788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).