tert-butyl-[3-[(3-nitrophenyl)methylsulfanyl]phenyl]carbamic acid

C18H20N2O4S — CID 66879990

IUPACtert-butyl-[3-[(3-nitrophenyl)methylsulfanyl]phenyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1cccc(SCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H20N2O4S/c1-18(2,3)19(17(21)22)14-7-5-9-16(11-14)25-12-13-6-4-8-15(10-13)20(23)24/h4-11H,12H2,1-3H3,(H,21,22)
InChIKeyUGUAIRBDFCZCSB-UHFFFAOYSA-N
MW360.44 g/mol
LogP5.17
Rot. Bonds5

About tert-butyl-[3-[(3-nitrophenyl)methylsulfanyl]phenyl]carbamic acid

tert-butyl-[3-[(3-nitrophenyl)methylsulfanyl]phenyl]carbamic acid (PubChem CID 66879990) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is tert-butyl-[3-[(3-nitrophenyl)methylsulfanyl]phenyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-[(3-nitrophenyl)methylsulfanyl]phenyl]carbamic acid
PubChem CID66879990
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Nametert-butyl-[3-[(3-nitrophenyl)methylsulfanyl]phenyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1cccc(SCc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H20N2O4S/c1-18(2,3)19(17(21)22)14-7-5-9-16(11-14)25-12-13-6-4-8-15(10-13)20(23)24/h4-11H,12H2,1-3H3,(H,21,22)
InChIKeyUGUAIRBDFCZCSB-UHFFFAOYSA-N
XLogP5.17
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.44
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 58531936
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1-[(4-chlorophenyl)sulfanylmethyl]-3-nitrobenzene
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CID 81228054
1-(2,2-dimethylpropyl)-3-nitrobenzene
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2-methyl-2-[(3-nitrophenyl)methyl]pentanoic acid
CID 55106772
sodium 2-(3-nitrophenyl)acetate
CID 20571503
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2-methyl-1-(3-nitrophenyl)propan-2-amine
CID 65015484

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[(3-nitrophenyl)methylsulfanyl]phenyl]carbamic acid?
The IUPAC name of tert-butyl-[3-[(3-nitrophenyl)methylsulfanyl]phenyl]carbamic acid (CID 66879990) is tert-butyl-[3-[(3-nitrophenyl)methylsulfanyl]phenyl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-[(3-nitrophenyl)methylsulfanyl]phenyl]carbamic acid?
The canonical SMILES for tert-butyl-[3-[(3-nitrophenyl)methylsulfanyl]phenyl]carbamic acid is CC(C)(C)N(C(=O)O)c1cccc(SCc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of tert-butyl-[3-[(3-nitrophenyl)methylsulfanyl]phenyl]carbamic acid?
The InChIKey is UGUAIRBDFCZCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-18(2,3)19(17(21)22)14-7-5-9-16(11-14)25-12-13-6-4-8-15(10-13)20(23)24/h4-11H,12H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl-[3-[(3-nitrophenyl)methylsulfanyl]phenyl]carbamic acid?
tert-butyl-[3-[(3-nitrophenyl)methylsulfanyl]phenyl]carbamic acid has a molecular weight of 360.44 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[(3-nitrophenyl)methylsulfanyl]phenyl]carbamic acid is sourced from PubChem (CID 66879990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).