3-(3-methylbutoxy)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide

C20H23N3O4S — CID 4982048

IUPAC3-(3-methylbutoxy)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
SMILESCc1ccc(NC(=S)NC(=O)c2cccc(OCCC(C)C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O4S/c1-13(2)9-10-27-17-6-4-5-15(11-17)19(24)22-20(28)21-16-8-7-14(3)18(12-16)23(25)26/h4-8,11-13H,9-10H2,1-3H3,(H2,21,22,24,28)
InChIKeyWGRNLSQXUYGIGM-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.45
Rot. Bonds7

About 3-(3-methylbutoxy)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide

3-(3-methylbutoxy)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide (PubChem CID 4982048) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-(3-methylbutoxy)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-(3-methylbutoxy)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
PubChem CID4982048
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name3-(3-methylbutoxy)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
SMILESCc1ccc(NC(=S)NC(=O)c2cccc(OCCC(C)C)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O4S/c1-13(2)9-10-27-17-6-4-5-15(11-17)19(24)22-20(28)21-16-8-7-14(3)18(12-16)23(25)26/h4-8,11-13H,9-10H2,1-3H3,(H2,21,22,24,28)
InChIKeyWGRNLSQXUYGIGM-UHFFFAOYSA-N
XLogP4.45
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.45
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

3-(3-methylbutoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154914
3-(3-methylbutoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4981911
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960395
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4948937
3-[[3-(3-methylbutoxy)benzoyl]carbamothioylamino]-N-propylbenzamide
CID 17223082
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982057
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 17160781
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134750
3-butan-2-yloxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17150127
N-[(4-fluoro-3-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 1339102
4-(2-methoxyethoxy)-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17097442
N-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1336942

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutoxy)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 3-(3-methylbutoxy)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide (CID 4982048) is 3-(3-methylbutoxy)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-(3-methylbutoxy)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-(3-methylbutoxy)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide is Cc1ccc(NC(=S)NC(=O)c2cccc(OCCC(C)C)c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(3-methylbutoxy)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is WGRNLSQXUYGIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-13(2)9-10-27-17-6-4-5-15(11-17)19(24)22-20(28)21-16-8-7-14(3)18(12-16)23(25)26/h4-8,11-13H,9-10H2,1-3H3,(H2,21,22,24,28).
What are the key properties of 3-(3-methylbutoxy)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide?
3-(3-methylbutoxy)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 401.49 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutoxy)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4982048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).