N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide

C18H17ClN4O4S — CID 3506525

IUPACN-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide
SMILESO=C(NC(=S)Nc1cccc(Cl)c1N1CCOCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H17ClN4O4S/c19-14-5-2-6-15(16(14)22-7-9-27-10-8-22)20-18(28)21-17(24)12-3-1-4-13(11-12)23(25)26/h1-6,11H,7-10H2,(H2,20,21,24,28)
InChIKeyUFRSRQMZKGUAHZ-UHFFFAOYSA-N
MW420.88 g/mol
LogP3.21
Rot. Bonds4

About N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide

N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide (PubChem CID 3506525) has the molecular formula C18H17ClN4O4S and a molecular weight of 420.88 g/mol. Its IUPAC name is N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide
PubChem CID3506525
Molecular FormulaC18H17ClN4O4S
Molecular Weight420.88 g/mol
Exact Mass420.07
IUPAC NameN-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide
SMILESO=C(NC(=S)Nc1cccc(Cl)c1N1CCOCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H17ClN4O4S/c19-14-5-2-6-15(16(14)22-7-9-27-10-8-22)20-18(28)21-17(24)12-3-1-4-13(11-12)23(25)26/h1-6,11H,7-10H2,(H2,20,21,24,28)
InChIKeyUFRSRQMZKGUAHZ-UHFFFAOYSA-N
XLogP3.21
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 53.21
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-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2972421
3-bromo-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 3312197
N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17098480
3-chloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxybenzamide
CID 3384413
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 2967198
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide
CID 4032588
N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17114167
3,4-dichloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 4030604
3-nitro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4936132
N-(3-chloro-2-piperidin-1-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2972706
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 23096101
N-[(2-fluorophenyl)carbamothioyl]-3-nitrobenzamide
CID 880113

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide?
The IUPAC name of N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide (CID 3506525) is N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide is O=C(NC(=S)Nc1cccc(Cl)c1N1CCOCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide?
The InChIKey is UFRSRQMZKGUAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O4S/c19-14-5-2-6-15(16(14)22-7-9-27-10-8-22)20-18(28)21-17(24)12-3-1-4-13(11-12)23(25)26/h1-6,11H,7-10H2,(H2,20,21,24,28).
What are the key properties of N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide?
N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide has a molecular weight of 420.88 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 3506525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).