N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-(phenoxymethyl)benzamide

C25H25N3O3S — CID 1312311

IUPACN-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-(phenoxymethyl)benzamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C25H25N3O3S/c29-24(20-12-10-19(11-13-20)18-31-21-6-2-1-3-7-21)27-25(32)26-22-8-4-5-9-23(22)28-14-16-30-17-15-28/h1-13H,14-18H2,(H2,26,27,29,32)
InChIKeyMNGYZXNTRADXRG-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.23
Rot. Bonds6

About N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-(phenoxymethyl)benzamide

N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-(phenoxymethyl)benzamide (PubChem CID 1312311) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-(phenoxymethyl)benzamide.

Molecular Properties

Compound NameN-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-(phenoxymethyl)benzamide
PubChem CID1312311
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC NameN-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-(phenoxymethyl)benzamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc(COc2ccccc2)cc1
InChIInChI=1S/C25H25N3O3S/c29-24(20-12-10-19(11-13-20)18-31-21-6-2-1-3-7-21)27-25(32)26-22-8-4-5-9-23(22)28-14-16-30-17-15-28/h1-13H,14-18H2,(H2,26,27,29,32)
InChIKeyMNGYZXNTRADXRG-UHFFFAOYSA-N
XLogP4.23
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 21215408
4-iodo-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1017014
4-butan-2-yloxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 3287448
3,4-dichloro-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1278265
N-[(2-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4511810
methyl 4-morpholin-4-yl-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate
CID 17336444
4-ethyl-N-(2-morpholin-4-ylphenyl)benzamide
CID 2677776
N-(naphthalen-1-ylcarbamothioyl)-4-phenylmethoxybenzamide
CID 22775968
4-hexoxy-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 4502378
2-methyl-3-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
CID 3905545
N-[2-(4-methylpiperazin-4-ium-1-yl)phenyl]-4-phenylmethoxybenzamide
CID 7085446
N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 4938956

Frequently Asked Questions

What is the IUPAC name of N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-(phenoxymethyl)benzamide?
The IUPAC name of N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-(phenoxymethyl)benzamide (CID 1312311) is N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-(phenoxymethyl)benzamide.
What is the SMILES notation for N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-(phenoxymethyl)benzamide?
The canonical SMILES for N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-(phenoxymethyl)benzamide is O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc(COc2ccccc2)cc1.
What is the InChIKey of N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-(phenoxymethyl)benzamide?
The InChIKey is MNGYZXNTRADXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c29-24(20-12-10-19(11-13-20)18-31-21-6-2-1-3-7-21)27-25(32)26-22-8-4-5-9-23(22)28-14-16-30-17-15-28/h1-13H,14-18H2,(H2,26,27,29,32).
What are the key properties of N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-(phenoxymethyl)benzamide?
N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-(phenoxymethyl)benzamide has a molecular weight of 447.56 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-(phenoxymethyl)benzamide is sourced from PubChem (CID 1312311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).