N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide

C17H16FN3O4S — CID 1339102

IUPACN-[(4-fluoro-3-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide
SMILESCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H16FN3O4S/c1-10(2)25-13-5-3-4-11(8-13)16(22)20-17(26)19-12-6-7-14(18)15(9-12)21(23)24/h3-10H,1-2H3,(H2,19,20,22,26)
InChIKeyQLZQTFGSWMETQA-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.65
Rot. Bonds5

About N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide

N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide (PubChem CID 1339102) has the molecular formula C17H16FN3O4S and a molecular weight of 377.40 g/mol. Its IUPAC name is N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(4-fluoro-3-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide
PubChem CID1339102
Molecular FormulaC17H16FN3O4S
Molecular Weight377.40 g/mol
Exact Mass377.08
IUPAC NameN-[(4-fluoro-3-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide
SMILESCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(F)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H16FN3O4S/c1-10(2)25-13-5-3-4-11(8-13)16(22)20-17(26)19-12-6-7-14(18)15(9-12)21(23)24/h3-10H,1-2H3,(H2,19,20,22,26)
InChIKeyQLZQTFGSWMETQA-UHFFFAOYSA-N
XLogP3.65
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.65
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

4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoate
CID 7316263
N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875
N-[(4-carbamoylphenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142636
3-(3-methylbutoxy)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4982048
methyl 3-[(3-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175732
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142648
2-chloro-4-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzoic acid
CID 3737122
3-propan-2-yloxy-N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17142700
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142762
N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 4030759
N-(3-bromo-4-fluorophenyl)-3-propan-2-yloxybenzamide
CID 104779320
N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-2-phenoxyacetamide
CID 3954462

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide?
The IUPAC name of N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide (CID 1339102) is N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide?
The canonical SMILES for N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide is CC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(F)c([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide?
The InChIKey is QLZQTFGSWMETQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O4S/c1-10(2)25-13-5-3-4-11(8-13)16(22)20-17(26)19-12-6-7-14(18)15(9-12)21(23)24/h3-10H,1-2H3,(H2,19,20,22,26).
What are the key properties of N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide?
N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide has a molecular weight of 377.40 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide is sourced from PubChem (CID 1339102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).