N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide

C27H29N3O4S — CID 4955441

IUPACN-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
SMILESCC(C)(C)c1ccc(C(=O)NNC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)cc1
InChIInChI=1S/C27H29N3O4S/c1-27(2,3)21-14-12-19(13-15-21)25(32)29-30-26(35)28-24(31)20-8-7-11-23(18-20)34-17-16-33-22-9-5-4-6-10-22/h4-15,18H,16-17H2,1-3H3,(H,29,32)(H2,28,30,31,35)
InChIKeyKPAFJLHBWNKQCL-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.39
Rot. Bonds7

About N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide

N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide (PubChem CID 4955441) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
PubChem CID4955441
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC NameN-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
SMILESCC(C)(C)c1ccc(C(=O)NNC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)cc1
InChIInChI=1S/C27H29N3O4S/c1-27(2,3)21-14-12-19(13-15-21)25(32)29-30-26(35)28-24(31)20-8-7-11-23(18-20)34-17-16-33-22-9-5-4-6-10-22/h4-15,18H,16-17H2,1-3H3,(H,29,32)(H2,28,30,31,35)
InChIKeyKPAFJLHBWNKQCL-UHFFFAOYSA-N
XLogP4.39
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134859
N-[[(3-methylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955383
N-(benzamidocarbamothioyl)-3-propoxybenzamide
CID 4960455
N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 4957827
3-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17134886
N'-benzoyl-3-(2-phenoxyethoxy)benzohydrazide
CID 4955128
N-(methylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide
CID 4955357
N-[[(2-iodobenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955372
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-ethoxybenzamide
CID 4949262
N-[(3-ethoxypropanoylamino)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 17358062
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953228
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953226

Frequently Asked Questions

What is the IUPAC name of N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide (CID 4955441) is N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide is CC(C)(C)c1ccc(C(=O)NNC(=S)NC(=O)c2cccc(OCCOc3ccccc3)c2)cc1.
What is the InChIKey of N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
The InChIKey is KPAFJLHBWNKQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-27(2,3)21-14-12-19(13-15-21)25(32)29-30-26(35)28-24(31)20-8-7-11-23(18-20)34-17-16-33-22-9-5-4-6-10-22/h4-15,18H,16-17H2,1-3H3,(H,29,32)(H2,28,30,31,35).
What are the key properties of N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide has a molecular weight of 491.61 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 4955441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).