N-(2-bromo-5-methylphenyl)-4-carbamothioyloxane-4-carboxamide

C14H17BrN2O2S — CID 82756891

IUPACN-(2-bromo-5-methylphenyl)-4-carbamothioyloxane-4-carboxamide
SMILESCc1ccc(Br)c(NC(=O)C2(C(N)=S)CCOCC2)c1
InChIInChI=1S/C14H17BrN2O2S/c1-9-2-3-10(15)11(8-9)17-13(18)14(12(16)20)4-6-19-7-5-14/h2-3,8H,4-7H2,1H3,(H2,16,20)(H,17,18)
InChIKeyUGJZLWCEEXDWPP-UHFFFAOYSA-N
MW357.27 g/mol
LogP2.78
Rot. Bonds3

About N-(2-bromo-5-methylphenyl)-4-carbamothioyloxane-4-carboxamide

N-(2-bromo-5-methylphenyl)-4-carbamothioyloxane-4-carboxamide (PubChem CID 82756891) has the molecular formula C14H17BrN2O2S and a molecular weight of 357.27 g/mol. Its IUPAC name is N-(2-bromo-5-methylphenyl)-4-carbamothioyloxane-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-5-methylphenyl)-4-carbamothioyloxane-4-carboxamide
PubChem CID82756891
Molecular FormulaC14H17BrN2O2S
Molecular Weight357.27 g/mol
Exact Mass356.02
IUPAC NameN-(2-bromo-5-methylphenyl)-4-carbamothioyloxane-4-carboxamide
SMILESCc1ccc(Br)c(NC(=O)C2(C(N)=S)CCOCC2)c1
InChIInChI=1S/C14H17BrN2O2S/c1-9-2-3-10(15)11(8-9)17-13(18)14(12(16)20)4-6-19-7-5-14/h2-3,8H,4-7H2,1H3,(H2,16,20)(H,17,18)
InChIKeyUGJZLWCEEXDWPP-UHFFFAOYSA-N
XLogP2.78
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.27
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-5-methylphenyl)-1-carbamothioyl-3-methylcyclobutane-1-carboxamide
CID 82756973
N-(4-bromo-3-fluorophenyl)-4-carbamothioyloxane-4-carboxamide
CID 65436760
1-carbamothioyl-N-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxamide
CID 80591589
1-carbamothioyl-N-(2-chloro-5-methylphenyl)cyclobutane-1-carboxamide
CID 107625997
4-carbamothioyl-N-(3-methyl-4-pyridinyl)oxane-4-carboxamide
CID 63672227
1-carbamothioyl-N-(2,6-dibromo-4-methylphenyl)cyclobutane-1-carboxamide
CID 80592110
1-amino-N-(2-bromo-5-methylphenyl)cyclopentane-1-carboxamide
CID 82757304
(2-bromo-5-methylphenyl)thiourea
CID 82757187
(2-bromo-5-methylphenyl)urea
CID 82707313
4-carbamothioyl-N-(2,3,5-trifluorophenyl)oxane-4-carboxamide
CID 62811831
N-(2-bromo-6-chloro-4-fluorophenyl)-4-carbamothioyloxane-4-carboxamide
CID 107612202
1-(aminomethyl)-N-(2-bromo-5-methylphenyl)cyclopentane-1-carboxamide
CID 82757222

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-methylphenyl)-4-carbamothioyloxane-4-carboxamide?
The IUPAC name of N-(2-bromo-5-methylphenyl)-4-carbamothioyloxane-4-carboxamide (CID 82756891) is N-(2-bromo-5-methylphenyl)-4-carbamothioyloxane-4-carboxamide.
What is the SMILES notation for N-(2-bromo-5-methylphenyl)-4-carbamothioyloxane-4-carboxamide?
The canonical SMILES for N-(2-bromo-5-methylphenyl)-4-carbamothioyloxane-4-carboxamide is Cc1ccc(Br)c(NC(=O)C2(C(N)=S)CCOCC2)c1.
What is the InChIKey of N-(2-bromo-5-methylphenyl)-4-carbamothioyloxane-4-carboxamide?
The InChIKey is UGJZLWCEEXDWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2S/c1-9-2-3-10(15)11(8-9)17-13(18)14(12(16)20)4-6-19-7-5-14/h2-3,8H,4-7H2,1H3,(H2,16,20)(H,17,18).
What are the key properties of N-(2-bromo-5-methylphenyl)-4-carbamothioyloxane-4-carboxamide?
N-(2-bromo-5-methylphenyl)-4-carbamothioyloxane-4-carboxamide has a molecular weight of 357.27 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-methylphenyl)-4-carbamothioyloxane-4-carboxamide is sourced from PubChem (CID 82756891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).