4-butoxy-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide

C19H21N3O4S — CID 4016108

IUPAC4-butoxy-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H21N3O4S/c1-3-4-11-26-15-8-6-14(7-9-15)18(23)21-19(27)20-16-10-5-13(2)12-17(16)22(24)25/h5-10,12H,3-4,11H2,1-2H3,(H2,20,21,23,27)
InChIKeyFUVNLUXYMXHPBV-UHFFFAOYSA-N
MW387.46 g/mol
LogP4.21
Rot. Bonds7

About 4-butoxy-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide

4-butoxy-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide (PubChem CID 4016108) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 4-butoxy-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide
PubChem CID4016108
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name4-butoxy-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H21N3O4S/c1-3-4-11-26-15-8-6-14(7-9-15)18(23)21-19(27)20-16-10-5-13(2)12-17(16)22(24)25/h5-10,12H,3-4,11H2,1-2H3,(H2,20,21,23,27)
InChIKeyFUVNLUXYMXHPBV-UHFFFAOYSA-N
XLogP4.21
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
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': 'Aliphatic_long_chain', '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-[(4-chloro-2-nitrophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4934201
4-chloro-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide
CID 2893548
3-butoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
CID 2927063
4-butoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2899922
4-[(4-butoxybenzoyl)carbamothioylamino]-3-methylbenzoic acid
CID 28687969
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935632
3-bromo-4-butoxy-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4956152
4-butoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 2288945
4-ethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4948861
4-methoxy-N-(2-nitro-4-propoxyphenyl)benzamide
CID 110492988
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-4-phenylbenzamide
CID 4939789
N-[(2,5-dimethylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4952984

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 4-butoxy-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide (CID 4016108) is 4-butoxy-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-butoxy-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide is CCCCOc1ccc(C(=O)NC(=S)Nc2ccc(C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-butoxy-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is FUVNLUXYMXHPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-3-4-11-26-15-8-6-14(7-9-15)18(23)21-19(27)20-16-10-5-13(2)12-17(16)22(24)25/h5-10,12H,3-4,11H2,1-2H3,(H2,20,21,23,27).
What are the key properties of 4-butoxy-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide?
4-butoxy-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 387.46 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4016108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).