N-[(1,2,4-oxadiazole-3-carbonylamino)carbamothioyl]-4-(2-phenylethoxy)benzamide

C19H17N5O4S — CID 138391754

IUPACN-[(1,2,4-oxadiazole-3-carbonylamino)carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)NNC(=O)c1ncon1)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C19H17N5O4S/c25-17(21-19(29)23-22-18(26)16-20-12-28-24-16)14-6-8-15(9-7-14)27-11-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,22,26)(H2,21,23,25,29)
InChIKeyOHFRPARCFSGHPX-UHFFFAOYSA-N
MW411.44 g/mol
LogP1.64
Rot. Bonds6

About N-[(1,2,4-oxadiazole-3-carbonylamino)carbamothioyl]-4-(2-phenylethoxy)benzamide

N-[(1,2,4-oxadiazole-3-carbonylamino)carbamothioyl]-4-(2-phenylethoxy)benzamide (PubChem CID 138391754) has the molecular formula C19H17N5O4S and a molecular weight of 411.44 g/mol. Its IUPAC name is N-[(1,2,4-oxadiazole-3-carbonylamino)carbamothioyl]-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[(1,2,4-oxadiazole-3-carbonylamino)carbamothioyl]-4-(2-phenylethoxy)benzamide
PubChem CID138391754
Molecular FormulaC19H17N5O4S
Molecular Weight411.44 g/mol
Exact Mass411.10
IUPAC NameN-[(1,2,4-oxadiazole-3-carbonylamino)carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)NNC(=O)c1ncon1)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C19H17N5O4S/c25-17(21-19(29)23-22-18(26)16-20-12-28-24-16)14-6-8-15(9-7-14)27-11-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,22,26)(H2,21,23,25,29)
InChIKeyOHFRPARCFSGHPX-UHFFFAOYSA-N
XLogP1.64
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 138391738
3-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17134886
N-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814
N-[[(2-cyclohexylacetyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 138391727
4-fluoro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4933343
N-[(4-acetamidophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956797
4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067103
N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956837
N-[[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 138391760
4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4936070
4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956828
2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 4956940

Frequently Asked Questions

What is the IUPAC name of N-[(1,2,4-oxadiazole-3-carbonylamino)carbamothioyl]-4-(2-phenylethoxy)benzamide?
The IUPAC name of N-[(1,2,4-oxadiazole-3-carbonylamino)carbamothioyl]-4-(2-phenylethoxy)benzamide (CID 138391754) is N-[(1,2,4-oxadiazole-3-carbonylamino)carbamothioyl]-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[(1,2,4-oxadiazole-3-carbonylamino)carbamothioyl]-4-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[(1,2,4-oxadiazole-3-carbonylamino)carbamothioyl]-4-(2-phenylethoxy)benzamide is O=C(NC(=S)NNC(=O)c1ncon1)c1ccc(OCCc2ccccc2)cc1.
What is the InChIKey of N-[(1,2,4-oxadiazole-3-carbonylamino)carbamothioyl]-4-(2-phenylethoxy)benzamide?
The InChIKey is OHFRPARCFSGHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4S/c25-17(21-19(29)23-22-18(26)16-20-12-28-24-16)14-6-8-15(9-7-14)27-11-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,22,26)(H2,21,23,25,29).
What are the key properties of N-[(1,2,4-oxadiazole-3-carbonylamino)carbamothioyl]-4-(2-phenylethoxy)benzamide?
N-[(1,2,4-oxadiazole-3-carbonylamino)carbamothioyl]-4-(2-phenylethoxy)benzamide has a molecular weight of 411.44 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,2,4-oxadiazole-3-carbonylamino)carbamothioyl]-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 138391754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).