N-[(4-bromo-2-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide

C19H19BrN4O4S — CID 17113794

IUPACN-[(4-bromo-2-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCc1cc(Br)ccc1NC(=S)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19BrN4O4S/c1-12-10-14(20)3-4-15(12)21-19(29)22-18(25)13-2-5-16(17(11-13)24(26)27)23-6-8-28-9-7-23/h2-5,10-11H,6-9H2,1H3,(H2,21,22,25,29)
InChIKeyNIEJUXLJTRWXTK-UHFFFAOYSA-N
MW479.36 g/mol
LogP3.63
Rot. Bonds4

About N-[(4-bromo-2-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide

N-[(4-bromo-2-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 17113794) has the molecular formula C19H19BrN4O4S and a molecular weight of 479.36 g/mol. Its IUPAC name is N-[(4-bromo-2-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-bromo-2-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID17113794
Molecular FormulaC19H19BrN4O4S
Molecular Weight479.36 g/mol
Exact Mass478.03
IUPAC NameN-[(4-bromo-2-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCc1cc(Br)ccc1NC(=S)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19BrN4O4S/c1-12-10-14(20)3-4-15(12)21-19(29)22-18(25)13-2-5-16(17(11-13)24(26)27)23-6-8-28-9-7-23/h2-5,10-11H,6-9H2,1H3,(H2,21,22,25,29)
InChIKeyNIEJUXLJTRWXTK-UHFFFAOYSA-N
XLogP3.63
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(4-bromo-2-methylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17113746
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-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22776604
N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17336133
3,4-dimethyl-N-[(4-morpholin-4-yl-3-nitrophenyl)carbamothioyl]benzamide
CID 17127219
4-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 22779209
4-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688200
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17116130
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22779251
4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 5089449
N-[(3-acetylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 22778793

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-[(4-bromo-2-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 17113794) is N-[(4-bromo-2-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-[(4-bromo-2-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-[(4-bromo-2-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is Cc1cc(Br)ccc1NC(=S)NC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-bromo-2-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is NIEJUXLJTRWXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O4S/c1-12-10-14(20)3-4-15(12)21-19(29)22-18(25)13-2-5-16(17(11-13)24(26)27)23-6-8-28-9-7-23/h2-5,10-11H,6-9H2,1H3,(H2,21,22,25,29).
What are the key properties of N-[(4-bromo-2-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?
N-[(4-bromo-2-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 479.36 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-methylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 17113794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).