N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-nitrobenzamide

C18H19N3O4S — CID 17160708

IUPACN-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-nitrobenzamide
SMILESCCC(C)Oc1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19N3O4S/c1-3-12(2)25-16-9-7-14(8-10-16)19-18(26)20-17(22)13-5-4-6-15(11-13)21(23)24/h4-12H,3H2,1-2H3,(H2,19,20,22,26)
InChIKeySGCDJTTWPUJTKU-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.90
Rot. Bonds6

About N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-nitrobenzamide

N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-nitrobenzamide (PubChem CID 17160708) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-nitrobenzamide
PubChem CID17160708
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC NameN-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-nitrobenzamide
SMILESCCC(C)Oc1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19N3O4S/c1-3-12(2)25-16-9-7-14(8-10-16)19-18(26)20-17(22)13-5-4-6-15(11-13)21(23)24/h4-12H,3H2,1-2H3,(H2,19,20,22,26)
InChIKeySGCDJTTWPUJTKU-UHFFFAOYSA-N
XLogP3.90
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(4-butan-2-yloxyphenyl)-3-nitrobenzamide
CID 17160534
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
N-[(4-hexoxyphenyl)carbamothioyl]-3-nitrobenzamide
CID 4939479
3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17150017
4-butan-2-yloxy-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide
CID 17141502
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 17160781
3-butan-2-yloxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17149996
3-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 17197776
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769
3-butan-2-yloxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17150127
3-butan-2-yloxy-N-[(4-heptoxyphenyl)carbamothioyl]benzamide
CID 17150128
3-butan-2-yloxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17150032

Frequently Asked Questions

What is the IUPAC name of N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-nitrobenzamide?
The IUPAC name of N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-nitrobenzamide (CID 17160708) is N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-nitrobenzamide is CCC(C)Oc1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-nitrobenzamide?
The InChIKey is SGCDJTTWPUJTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-3-12(2)25-16-9-7-14(8-10-16)19-18(26)20-17(22)13-5-4-6-15(11-13)21(23)24/h4-12H,3H2,1-2H3,(H2,19,20,22,26).
What are the key properties of N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-nitrobenzamide?
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-nitrobenzamide has a molecular weight of 373.43 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 17160708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).