N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-4-phenylbenzamide

C21H17N3O4S — CID 4939789

IUPACN-[(4-methoxy-2-nitrophenyl)carbamothioyl]-4-phenylbenzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H17N3O4S/c1-28-17-11-12-18(19(13-17)24(26)27)22-21(29)23-20(25)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-13H,1H3,(H2,22,23,25,29)
InChIKeyWOWJQLBKEQPKLA-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.40
Rot. Bonds5

About N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-4-phenylbenzamide

N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-4-phenylbenzamide (PubChem CID 4939789) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(4-methoxy-2-nitrophenyl)carbamothioyl]-4-phenylbenzamide
PubChem CID4939789
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC NameN-[(4-methoxy-2-nitrophenyl)carbamothioyl]-4-phenylbenzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H17N3O4S/c1-28-17-11-12-18(19(13-17)24(26)27)22-21(29)23-20(25)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-13H,1H3,(H2,22,23,25,29)
InChIKeyWOWJQLBKEQPKLA-UHFFFAOYSA-N
XLogP4.40
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.40
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-bromo-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
CID 54791565
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 2978529
3-butoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
CID 2927063
N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948406
4-bromo-N-(4-methoxy-2-nitrophenyl)benzamide
CID 2828426
N-[(4,5-dimethyl-2-nitrophenyl)carbamothioyl]benzamide
CID 2940908
N-[(2,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 2920046
1-tert-butyl-3-(4-methoxy-2-nitrophenyl)thiourea
CID 2797798
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3,3-dimethylbutanamide
CID 19189245
4-butoxy-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide
CID 4016108
2-hydroxy-N-(4-methoxy-2-nitrophenyl)benzamide
CID 2798189
N-(4-methoxy-2-nitrophenyl)-2-phenylacetamide
CID 3101369

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-4-phenylbenzamide?
The IUPAC name of N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-4-phenylbenzamide (CID 4939789) is N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-4-phenylbenzamide.
What is the SMILES notation for N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-4-phenylbenzamide?
The canonical SMILES for N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-4-phenylbenzamide is COc1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-4-phenylbenzamide?
The InChIKey is WOWJQLBKEQPKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-28-17-11-12-18(19(13-17)24(26)27)22-21(29)23-20(25)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-13H,1H3,(H2,22,23,25,29).
What are the key properties of N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-4-phenylbenzamide?
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-4-phenylbenzamide has a molecular weight of 407.45 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-4-phenylbenzamide is sourced from PubChem (CID 4939789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).