N-tert-butyl-2-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide

C27H29N3O3S — CID 17134713

IUPACN-tert-butyl-2-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
SMILESCC(C)(C)NC(=O)c1ccccc1NC(=S)NC(=O)c1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C27H29N3O3S/c1-27(2,3)30-25(32)22-14-7-8-15-23(22)28-26(34)29-24(31)20-12-9-13-21(18-20)33-17-16-19-10-5-4-6-11-19/h4-15,18H,16-17H2,1-3H3,(H,30,32)(H2,28,29,31,34)
InChIKeyUBTLVSDDUCALDM-UHFFFAOYSA-N
MW475.61 g/mol
LogP4.96
Rot. Bonds7

About N-tert-butyl-2-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide

N-tert-butyl-2-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide (PubChem CID 17134713) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is N-tert-butyl-2-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
PubChem CID17134713
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC NameN-tert-butyl-2-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
SMILESCC(C)(C)NC(=O)c1ccccc1NC(=S)NC(=O)c1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C27H29N3O3S/c1-27(2,3)30-25(32)22-14-7-8-15-23(22)28-26(34)29-24(31)20-12-9-13-21(18-20)33-17-16-19-10-5-4-6-11-19/h4-15,18H,16-17H2,1-3H3,(H,30,32)(H2,28,29,31,34)
InChIKeyUBTLVSDDUCALDM-UHFFFAOYSA-N
XLogP4.96
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-phenylethoxy)-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17134770
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-tert-butylbenzamide
CID 17150095
N-[(2,3-dichlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134669
N-(2-methoxyethyl)-2-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17150503
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
N-benzyl-2-[(3-ethoxybenzoyl)carbamothioylamino]benzamide
CID 4957707
N-[(2,4-dichlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134570
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17232553
3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17134789
N-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134586
N-[(4-iodophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134593
N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134859

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide?
The IUPAC name of N-tert-butyl-2-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide (CID 17134713) is N-tert-butyl-2-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-tert-butyl-2-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide?
The canonical SMILES for N-tert-butyl-2-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide is CC(C)(C)NC(=O)c1ccccc1NC(=S)NC(=O)c1cccc(OCCc2ccccc2)c1.
What is the InChIKey of N-tert-butyl-2-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide?
The InChIKey is UBTLVSDDUCALDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-27(2,3)30-25(32)22-14-7-8-15-23(22)28-26(34)29-24(31)20-12-9-13-21(18-20)33-17-16-19-10-5-4-6-11-19/h4-15,18H,16-17H2,1-3H3,(H,30,32)(H2,28,29,31,34).
What are the key properties of N-tert-butyl-2-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide?
N-tert-butyl-2-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide has a molecular weight of 475.61 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 17134713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).