3-butan-2-yloxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide

C26H29N3O4S2 — CID 17149974

IUPAC3-butan-2-yloxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2)c1
InChIInChI=1S/C26H29N3O4S2/c1-4-19(3)33-23-13-9-10-20(18-23)25(30)28-26(34)27-21-14-16-24(17-15-21)35(31,32)29(5-2)22-11-7-6-8-12-22/h6-19H,4-5H2,1-3H3,(H2,27,28,30,34)
InChIKeyNWDVIHJNCZBRIE-UHFFFAOYSA-N
MW511.67 g/mol
LogP5.21
Rot. Bonds9

About 3-butan-2-yloxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide

3-butan-2-yloxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 17149974) has the molecular formula C26H29N3O4S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 3-butan-2-yloxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-butan-2-yloxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
PubChem CID17149974
Molecular FormulaC26H29N3O4S2
Molecular Weight511.67 g/mol
Exact Mass511.16
IUPAC Name3-butan-2-yloxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2)c1
InChIInChI=1S/C26H29N3O4S2/c1-4-19(3)33-23-13-9-10-20(18-23)25(30)28-26(34)27-21-14-16-24(17-15-21)35(31,32)29(5-2)22-11-7-6-8-12-22/h6-19H,4-5H2,1-3H3,(H2,27,28,30,34)
InChIKeyNWDVIHJNCZBRIE-UHFFFAOYSA-N
XLogP5.21
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethoxyethoxy)-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 17139814
3-butan-2-yloxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17149996
3-butan-2-yloxy-N-[(4-methylphenyl)carbamothioyl]benzamide
CID 17150017
N-[4-[ethyl(phenyl)sulfamoyl]phenyl]-3-(2-methylpropoxy)benzamide
CID 17140257
3-butan-2-yloxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17150032
3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17231000
N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 4945772
N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954540
3-butan-2-yloxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17150127
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide
CID 17150000
3-butan-2-yloxy-N-[(4-heptoxyphenyl)carbamothioyl]benzamide
CID 17150128
4-[(4-butan-2-yloxybenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 17229977

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-butan-2-yloxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide (CID 17149974) is 3-butan-2-yloxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-butan-2-yloxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-butan-2-yloxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is CCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2)c1.
What is the InChIKey of 3-butan-2-yloxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is NWDVIHJNCZBRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S2/c1-4-19(3)33-23-13-9-10-20(18-23)25(30)28-26(34)27-21-14-16-24(17-15-21)35(31,32)29(5-2)22-11-7-6-8-12-22/h6-19H,4-5H2,1-3H3,(H2,27,28,30,34).
What are the key properties of 3-butan-2-yloxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
3-butan-2-yloxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 511.67 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-N-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17149974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).