N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide

C25H25N3O3S — CID 17235751

IUPACN-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C25H25N3O3S/c1-2-3-16-31-22-11-7-10-19(17-22)24(30)28-25(32)27-21-14-12-20(13-15-21)26-23(29)18-8-5-4-6-9-18/h4-15,17H,2-3,16H2,1H3,(H,26,29)(H2,27,28,30,32)
InChIKeyBSXFXRFZCHAFQR-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.24
Rot. Bonds8

About N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide

N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide (PubChem CID 17235751) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide.

Molecular Properties

Compound NameN-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
PubChem CID17235751
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC NameN-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3)cc2)c1
InChIInChI=1S/C25H25N3O3S/c1-2-3-16-31-22-11-7-10-19(17-22)24(30)28-25(32)27-21-14-12-20(13-15-21)26-23(29)18-8-5-4-6-9-18/h4-15,17H,2-3,16H2,1H3,(H,26,29)(H2,27,28,30,32)
InChIKeyBSXFXRFZCHAFQR-UHFFFAOYSA-N
XLogP5.24
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955369
3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28642948
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
N-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide
CID 54781287
3-butoxy-N-[4-(2-phenoxyethoxy)phenyl]benzamide
CID 4958264
N-(4-butoxyphenyl)-3-(2-phenoxyethoxy)benzamide
CID 4955059
3-(2-phenoxyethoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4955200
3-[(3-butoxybenzoyl)amino]-N-phenylbenzamide
CID 54781128
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142762
3-[(4-butoxybenzoyl)carbamothioylamino]-N-(4-fluorophenyl)benzamide
CID 26159794
N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propoxybenzamide
CID 17109659
3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17230964

Frequently Asked Questions

What is the IUPAC name of N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide?
The IUPAC name of N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide (CID 17235751) is N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide.
What is the SMILES notation for N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide?
The canonical SMILES for N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide is CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccccc3)cc2)c1.
What is the InChIKey of N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide?
The InChIKey is BSXFXRFZCHAFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-2-3-16-31-22-11-7-10-19(17-22)24(30)28-25(32)27-21-14-12-20(13-15-21)26-23(29)18-8-5-4-6-9-18/h4-15,17H,2-3,16H2,1H3,(H,26,29)(H2,27,28,30,32).
What are the key properties of N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide?
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide has a molecular weight of 447.56 g/mol, XLogP of 5.24, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide is sourced from PubChem (CID 17235751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).