3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide

C20H22N4O4S — CID 17127219

IUPAC3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C20H22N4O4S/c1-13-3-4-15(11-14(13)2)19(25)22-20(29)21-16-5-6-17(18(12-16)24(26)27)23-7-9-28-10-8-23/h3-6,11-12H,7-10H2,1-2H3,(H2,21,22,25,29)
InChIKeyYVPWMEBFGGSJIS-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.18
Rot. Bonds4

About 3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide

3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide (PubChem CID 17127219) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
PubChem CID17127219
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C20H22N4O4S/c1-13-3-4-15(11-14(13)2)19(25)22-20(29)21-16-5-6-17(18(12-16)24(26)27)23-7-9-28-10-8-23/h3-6,11-12H,7-10H2,1-2H3,(H2,21,22,25,29)
InChIKeyYVPWMEBFGGSJIS-UHFFFAOYSA-N
XLogP3.18
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22775998
4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 22779209
4-ethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127221
N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17336133
4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 22778841
4-methyl-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 17103497
N-[(3-acetylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22778793
N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 54860042
N-[(4-bromo-2-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17113794
N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2903047
4-morpholin-4-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17103487
N-[[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17317520

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide (CID 17127219) is 3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is YVPWMEBFGGSJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-13-3-4-15(11-14(13)2)19(25)22-20(29)21-16-5-6-17(18(12-16)24(26)27)23-7-9-28-10-8-23/h3-6,11-12H,7-10H2,1-2H3,(H2,21,22,25,29).
What are the key properties of 3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide?
3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 414.49 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17127219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).