N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-nitrobenzamide

C16H15N3O4S — CID 23855649

IUPACN-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-nitrobenzamide
SMILESCCc1ccc(O)c(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O4S/c1-2-10-7-8-14(20)12(9-10)17-16(24)18-15(21)11-5-3-4-6-13(11)19(22)23/h3-9,20H,2H2,1H3,(H2,17,18,21,24)
InChIKeyCOBWEKVXDUHEKV-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.99
Rot. Bonds4

About N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-nitrobenzamide

N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-nitrobenzamide (PubChem CID 23855649) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-nitrobenzamide
PubChem CID23855649
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC NameN-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-nitrobenzamide
SMILESCCc1ccc(O)c(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O4S/c1-2-10-7-8-14(20)12(9-10)17-16(24)18-15(21)11-5-3-4-6-13(11)19(22)23/h3-9,20H,2H2,1H3,(H2,17,18,21,24)
InChIKeyCOBWEKVXDUHEKV-UHFFFAOYSA-N
XLogP2.99
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-iodobenzamide
CID 1344733
2-[(2-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide
CID 4946023
N-[(2-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 898993
N-[(2-butan-2-ylphenyl)carbamothioyl]-2-nitrobenzamide
CID 2940125
2-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 924125
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]acetamide
CID 17099993
N-[(2-bromophenyl)carbamothioyl]-2-nitrobenzamide
CID 2207930
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22779251
N-benzyl-2-[(2-nitrobenzoyl)carbamothioylamino]benzamide
CID 4930570
3-bromo-N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]benzamide
CID 2205920
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-3-methylbenzamide
CID 884883
2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
CID 11981700

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-nitrobenzamide?
The IUPAC name of N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-nitrobenzamide (CID 23855649) is N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-nitrobenzamide.
What is the SMILES notation for N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-nitrobenzamide?
The canonical SMILES for N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-nitrobenzamide is CCc1ccc(O)c(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-nitrobenzamide?
The InChIKey is COBWEKVXDUHEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-2-10-7-8-14(20)12(9-10)17-16(24)18-15(21)11-5-3-4-6-13(11)19(22)23/h3-9,20H,2H2,1H3,(H2,17,18,21,24).
What are the key properties of N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-nitrobenzamide?
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-nitrobenzamide has a molecular weight of 345.38 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-nitrobenzamide is sourced from PubChem (CID 23855649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).