N-[[4-(diethylamino)phenyl]carbamothioyl]-4-phenylmethoxybenzamide

C25H27N3O2S — CID 22779945

IUPACN-[[4-(diethylamino)phenyl]carbamothioyl]-4-phenylmethoxybenzamide
SMILESCCN(CC)c1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H27N3O2S/c1-3-28(4-2)22-14-12-21(13-15-22)26-25(31)27-24(29)20-10-16-23(17-11-20)30-18-19-8-6-5-7-9-19/h5-17H,3-4,18H2,1-2H3,(H2,26,27,29,31)
InChIKeyGESATPJGKZMFQC-UHFFFAOYSA-N
MW433.58 g/mol
LogP5.24
Rot. Bonds8

About N-[[4-(diethylamino)phenyl]carbamothioyl]-4-phenylmethoxybenzamide

N-[[4-(diethylamino)phenyl]carbamothioyl]-4-phenylmethoxybenzamide (PubChem CID 22779945) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is N-[[4-(diethylamino)phenyl]carbamothioyl]-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)phenyl]carbamothioyl]-4-phenylmethoxybenzamide
PubChem CID22779945
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC NameN-[[4-(diethylamino)phenyl]carbamothioyl]-4-phenylmethoxybenzamide
SMILESCCN(CC)c1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H27N3O2S/c1-3-28(4-2)22-14-12-21(13-15-22)26-25(31)27-24(29)20-10-16-23(17-11-20)30-18-19-8-6-5-7-9-19/h5-17H,3-4,18H2,1-2H3,(H2,26,27,29,31)
InChIKeyGESATPJGKZMFQC-UHFFFAOYSA-N
XLogP5.24
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-phenylmethoxy-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779889
methyl 4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777389
4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoic acid
CID 19631523
4-phenyl-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4947562
N-[[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioyl]-4-phenylmethoxybenzamide
CID 21169614
3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4957757
N-[(3-benzamidophenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 17113536
4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086224
N-[(4-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide
CID 1297746
N-[(4-acetamidophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956797
methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777368
N-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)phenyl]carbamothioyl]-4-phenylmethoxybenzamide?
The IUPAC name of N-[[4-(diethylamino)phenyl]carbamothioyl]-4-phenylmethoxybenzamide (CID 22779945) is N-[[4-(diethylamino)phenyl]carbamothioyl]-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[[4-(diethylamino)phenyl]carbamothioyl]-4-phenylmethoxybenzamide?
The canonical SMILES for N-[[4-(diethylamino)phenyl]carbamothioyl]-4-phenylmethoxybenzamide is CCN(CC)c1ccc(NC(=S)NC(=O)c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of N-[[4-(diethylamino)phenyl]carbamothioyl]-4-phenylmethoxybenzamide?
The InChIKey is GESATPJGKZMFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-3-28(4-2)22-14-12-21(13-15-22)26-25(31)27-24(29)20-10-16-23(17-11-20)30-18-19-8-6-5-7-9-19/h5-17H,3-4,18H2,1-2H3,(H2,26,27,29,31).
What are the key properties of N-[[4-(diethylamino)phenyl]carbamothioyl]-4-phenylmethoxybenzamide?
N-[[4-(diethylamino)phenyl]carbamothioyl]-4-phenylmethoxybenzamide has a molecular weight of 433.58 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)phenyl]carbamothioyl]-4-phenylmethoxybenzamide is sourced from PubChem (CID 22779945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).