3-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide

C30H27N3O4S — CID 17134886

IUPAC3-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
SMILESO=C(NNC(=S)NC(=O)c1cccc(OCCc2ccccc2)c1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H27N3O4S/c34-28(25-12-7-13-27(20-25)36-19-18-22-8-3-1-4-9-22)31-30(38)33-32-29(35)24-14-16-26(17-15-24)37-21-23-10-5-2-6-11-23/h1-17,20H,18-19,21H2,(H,32,35)(H2,31,33,34,38)
InChIKeyRGURLZJEKFOXPC-UHFFFAOYSA-N
MW525.63 g/mol
LogP4.84
Rot. Bonds9

About 3-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide

3-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide (PubChem CID 17134886) has the molecular formula C30H27N3O4S and a molecular weight of 525.63 g/mol. Its IUPAC name is 3-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
PubChem CID17134886
Molecular FormulaC30H27N3O4S
Molecular Weight525.63 g/mol
Exact Mass525.17
IUPAC Name3-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
SMILESO=C(NNC(=S)NC(=O)c1cccc(OCCc2ccccc2)c1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H27N3O4S/c34-28(25-12-7-13-27(20-25)36-19-18-22-8-3-1-4-9-22)31-30(38)33-32-29(35)24-14-16-26(17-15-24)37-21-23-10-5-2-6-11-23/h1-17,20H,18-19,21H2,(H,32,35)(H2,31,33,34,38)
InChIKeyRGURLZJEKFOXPC-UHFFFAOYSA-N
XLogP4.84
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134859
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134842
4-fluoro-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4933343
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955441
N-(benzamidocarbamothioyl)-3-propoxybenzamide
CID 4960455
4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4936070
3-(2-phenylethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17134801
3-(2-phenylethoxy)-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17134770
N'-[4-(3-methylbutoxy)benzoyl]-3-(2-phenylethoxy)benzohydrazide
CID 17134546
4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086224
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955383

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
The IUPAC name of 3-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide (CID 17134886) is 3-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 3-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 3-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide is O=C(NNC(=S)NC(=O)c1cccc(OCCc2ccccc2)c1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
The InChIKey is RGURLZJEKFOXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O4S/c34-28(25-12-7-13-27(20-25)36-19-18-22-8-3-1-4-9-22)31-30(38)33-32-29(35)24-14-16-26(17-15-24)37-21-23-10-5-2-6-11-23/h1-17,20H,18-19,21H2,(H,32,35)(H2,31,33,34,38).
What are the key properties of 3-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide?
3-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide has a molecular weight of 525.63 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 17134886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).