4-[(4-methylphenyl)methoxy]-3-nitrobenzenecarbothioamide

C15H14N2O3S — CID 82152166

IUPAC4-[(4-methylphenyl)methoxy]-3-nitrobenzenecarbothioamide
SMILESCc1ccc(COc2ccc(C(N)=S)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H14N2O3S/c1-10-2-4-11(5-3-10)9-20-14-7-6-12(15(16)21)8-13(14)17(18)19/h2-8H,9H2,1H3,(H2,16,21)
InChIKeyKSRASUPDUKSUSS-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.12
Rot. Bonds5

About 4-[(4-methylphenyl)methoxy]-3-nitrobenzenecarbothioamide

4-[(4-methylphenyl)methoxy]-3-nitrobenzenecarbothioamide (PubChem CID 82152166) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methoxy]-3-nitrobenzenecarbothioamide.

Molecular Properties

Compound Name4-[(4-methylphenyl)methoxy]-3-nitrobenzenecarbothioamide
PubChem CID82152166
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name4-[(4-methylphenyl)methoxy]-3-nitrobenzenecarbothioamide
SMILESCc1ccc(COc2ccc(C(N)=S)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H14N2O3S/c1-10-2-4-11(5-3-10)9-20-14-7-6-12(15(16)21)8-13(14)17(18)19/h2-8H,9H2,1H3,(H2,16,21)
InChIKeyKSRASUPDUKSUSS-UHFFFAOYSA-N
XLogP3.12
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.12
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-3-[(4-methylphenyl)methoxy]benzenecarbothioamide
CID 22681441
4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene
CID 143874994
3-[(4-methylphenyl)methoxy]-4-nitrobenzoic acid
CID 45446282
1-[4-[(4-fluorophenyl)methoxy]-3-nitrophenyl]ethanone
CID 2737280
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
4-[(4-fluorophenyl)methoxy]-3-nitrobenzoic acid
CID 18914208
1-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2-methylpropan-1-one
CID 110311922
5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 580014
(4-methylphenyl)methyl 4-amino-3-nitrobenzoate
CID 7569723
[4-[(5-methyl-3-pyridinyl)methoxy]-3-nitrophenyl]methanol
CID 102881576
2-(4-methyl-2-nitrophenoxy)acetamide
CID 8538614
ethyl (Z)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-4-hydroxy-2-oxobut-3-enoate
CID 46703963

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methoxy]-3-nitrobenzenecarbothioamide?
The IUPAC name of 4-[(4-methylphenyl)methoxy]-3-nitrobenzenecarbothioamide (CID 82152166) is 4-[(4-methylphenyl)methoxy]-3-nitrobenzenecarbothioamide.
What is the SMILES notation for 4-[(4-methylphenyl)methoxy]-3-nitrobenzenecarbothioamide?
The canonical SMILES for 4-[(4-methylphenyl)methoxy]-3-nitrobenzenecarbothioamide is Cc1ccc(COc2ccc(C(N)=S)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(4-methylphenyl)methoxy]-3-nitrobenzenecarbothioamide?
The InChIKey is KSRASUPDUKSUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-10-2-4-11(5-3-10)9-20-14-7-6-12(15(16)21)8-13(14)17(18)19/h2-8H,9H2,1H3,(H2,16,21).
What are the key properties of 4-[(4-methylphenyl)methoxy]-3-nitrobenzenecarbothioamide?
4-[(4-methylphenyl)methoxy]-3-nitrobenzenecarbothioamide has a molecular weight of 302.36 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methoxy]-3-nitrobenzenecarbothioamide is sourced from PubChem (CID 82152166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).