4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide

C27H29N3O3S — CID 17229977

IUPAC4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)N(CC)c3ccccc3)cc2)cc1
InChIInChI=1S/C27H29N3O3S/c1-4-19(3)33-24-17-13-20(14-18-24)25(31)29-27(34)28-22-15-11-21(12-16-22)26(32)30(5-2)23-9-7-6-8-10-23/h6-19H,4-5H2,1-3H3,(H2,28,29,31,34)
InChIKeyOSUKMQOAIVXQJA-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.66
Rot. Bonds8

About 4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide

4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide (PubChem CID 17229977) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide.

Molecular Properties

Compound Name4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide
PubChem CID17229977
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide
SMILESCCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)N(CC)c3ccccc3)cc2)cc1
InChIInChI=1S/C27H29N3O3S/c1-4-19(3)33-24-17-13-20(14-18-24)25(31)29-27(34)28-22-15-11-21(12-16-22)26(32)30(5-2)23-9-7-6-8-10-23/h6-19H,4-5H2,1-3H3,(H2,28,29,31,34)
InChIKeyOSUKMQOAIVXQJA-UHFFFAOYSA-N
XLogP5.66
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-butan-2-yloxybenzoyl)amino]-N-ethyl-N-phenylbenzamide
CID 17229697
4-butan-2-yloxy-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17141641
4-[(4-bromobenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 54791552
N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769
4-butan-2-yloxy-N-[(4-phenyldiazenylphenyl)carbamothioyl]benzamide
CID 17141680
4-butan-2-yloxy-N-[(4-ethoxyphenyl)carbamothioyl]benzamide
CID 17141486
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
CID 17141488
4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17218520
N-[4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251830
3-ethoxy-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17229944
N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17229895
N-(benzamidocarbamothioyl)-4-butan-2-yloxybenzamide
CID 17141736

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide?
The IUPAC name of 4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide (CID 17229977) is 4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide.
What is the SMILES notation for 4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide?
The canonical SMILES for 4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide is CCC(C)Oc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)N(CC)c3ccccc3)cc2)cc1.
What is the InChIKey of 4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide?
The InChIKey is OSUKMQOAIVXQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-4-19(3)33-24-17-13-20(14-18-24)25(31)29-27(34)28-22-15-11-21(12-16-22)26(32)30(5-2)23-9-7-6-8-10-23/h6-19H,4-5H2,1-3H3,(H2,28,29,31,34).
What are the key properties of 4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide?
4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide has a molecular weight of 475.61 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide is sourced from PubChem (CID 17229977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).