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

C19H21N3O5S — CID 2927063

IUPAC3-butoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2ccc(OC)cc2[N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O5S/c1-3-4-10-27-15-7-5-6-13(11-15)18(23)21-19(28)20-16-9-8-14(26-2)12-17(16)22(24)25/h5-9,11-12H,3-4,10H2,1-2H3,(H2,20,21,23,28)
InChIKeyZJMDHGNEEYLSFC-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.91
Rot. Bonds8

About 3-butoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide

3-butoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide (PubChem CID 2927063) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is 3-butoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-butoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
PubChem CID2927063
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name3-butoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2ccc(OC)cc2[N+](=O)[O-])c1
InChIInChI=1S/C19H21N3O5S/c1-3-4-10-27-15-7-5-6-13(11-15)18(23)21-19(28)20-16-9-8-14(26-2)12-17(16)22(24)25/h5-9,11-12H,3-4,10H2,1-2H3,(H2,20,21,23,28)
InChIKeyZJMDHGNEEYLSFC-UHFFFAOYSA-N
XLogP3.91
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 3-butoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 2978529
3-bromo-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
CID 54791565
4-butoxy-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide
CID 4016108
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4934201
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-4-phenylbenzamide
CID 4939789
3-butoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 4957024
3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 29079757
3-butoxy-N-[(5-chloro-2-methoxyphenyl)carbamothioyl]benzamide
CID 2174385
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
4-methoxy-N-(2-nitro-4-propoxyphenyl)benzamide
CID 110492988
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-propoxybenzamide
CID 17102874
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-methoxybenzamide
CID 22775551

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 3-butoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide (CID 2927063) is 3-butoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-butoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-butoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide is CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(OC)cc2[N+](=O)[O-])c1.
What is the InChIKey of 3-butoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is ZJMDHGNEEYLSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-3-4-10-27-15-7-5-6-13(11-15)18(23)21-19(28)20-16-9-8-14(26-2)12-17(16)22(24)25/h5-9,11-12H,3-4,10H2,1-2H3,(H2,20,21,23,28).
What are the key properties of 3-butoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide?
3-butoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 403.46 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 2927063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).