4-butan-2-yloxy-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide

C19H21N3O4S — CID 17141502

IUPAC4-butan-2-yloxy-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C19H21N3O4S/c1-4-13(3)26-16-9-6-14(7-10-16)18(23)21-19(27)20-17-11-15(22(24)25)8-5-12(17)2/h5-11,13H,4H2,1-3H3,(H2,20,21,23,27)
InChIKeyVPYJYCGDNACNCC-UHFFFAOYSA-N
MW387.46 g/mol
LogP4.21
Rot. Bonds6

About 4-butan-2-yloxy-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide

4-butan-2-yloxy-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide (PubChem CID 17141502) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 4-butan-2-yloxy-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-butan-2-yloxy-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide
PubChem CID17141502
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name4-butan-2-yloxy-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2C)cc1
InChIInChI=1S/C19H21N3O4S/c1-4-13(3)26-16-9-6-14(7-10-16)18(23)21-19(27)20-17-11-15(22(24)25)8-5-12(17)2/h5-11,13H,4H2,1-3H3,(H2,20,21,23,27)
InChIKeyVPYJYCGDNACNCC-UHFFFAOYSA-N
XLogP4.21
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.21
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-[(2-methyl-4-nitrophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 2898707
4-butan-2-yloxy-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
CID 17141485
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-nitrobenzamide
CID 17160708
4-butan-2-yloxy-N-[(2,5-dimethoxyphenyl)carbamothioyl]benzamide
CID 17141512
4-butan-2-yloxy-N-[(2,5-dichlorophenyl)carbamothioyl]benzamide
CID 17141586
2-[[4-[(2S)-butan-2-yl]oxybenzoyl]carbamothioylamino]benzoate
CID 7278917
3-butan-2-yloxy-N-[(5-chloro-2-methylphenyl)carbamothioyl]benzamide
CID 17150097
4-butan-2-yloxy-N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]benzamide
CID 46761650
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769
2-[(4-butan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 2937350
4-[(2R)-butan-2-yl]oxy-N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 27235798
4-butoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 2246098

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yloxy-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 4-butan-2-yloxy-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide (CID 17141502) is 4-butan-2-yloxy-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-butan-2-yloxy-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-butan-2-yloxy-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide is CCC(C)Oc1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2C)cc1.
What is the InChIKey of 4-butan-2-yloxy-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is VPYJYCGDNACNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-4-13(3)26-16-9-6-14(7-10-16)18(23)21-19(27)20-17-11-15(22(24)25)8-5-12(17)2/h5-11,13H,4H2,1-3H3,(H2,20,21,23,27).
What are the key properties of 4-butan-2-yloxy-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide?
4-butan-2-yloxy-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 387.46 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yloxy-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17141502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).