N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propoxybenzamide

C25H25N3O3S — CID 17109659

IUPACN-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)Cc3ccccc3)cc2)c1
InChIInChI=1S/C25H25N3O3S/c1-2-15-31-22-10-6-9-19(17-22)24(30)28-25(32)27-21-13-11-20(12-14-21)26-23(29)16-18-7-4-3-5-8-18/h3-14,17H,2,15-16H2,1H3,(H,26,29)(H2,27,28,30,32)
InChIKeySALBIJFQHSZSDE-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.78
Rot. Bonds8

About N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propoxybenzamide

N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propoxybenzamide (PubChem CID 17109659) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propoxybenzamide.

Molecular Properties

Compound NameN-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propoxybenzamide
PubChem CID17109659
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC NameN-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)Cc3ccccc3)cc2)c1
InChIInChI=1S/C25H25N3O3S/c1-2-15-31-22-10-6-9-19(17-22)24(30)28-25(32)27-21-13-11-20(12-14-21)26-23(29)16-18-7-4-3-5-8-18/h3-14,17H,2,15-16H2,1H3,(H,26,29)(H2,27,28,30,32)
InChIKeySALBIJFQHSZSDE-UHFFFAOYSA-N
XLogP4.78
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.78
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

N-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide
CID 2184986
N-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide
CID 54781287
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751
4-[(3-propoxybenzoyl)carbamothioylamino]benzoate
CID 2297528
N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propoxybenzamide
CID 54781023
N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955369
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960395
N-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955179
3-(2-phenoxyethoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4955200
3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4957757
N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17235910

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propoxybenzamide?
The IUPAC name of N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propoxybenzamide (CID 17109659) is N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propoxybenzamide.
What is the SMILES notation for N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propoxybenzamide?
The canonical SMILES for N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propoxybenzamide is CCCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)Cc3ccccc3)cc2)c1.
What is the InChIKey of N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propoxybenzamide?
The InChIKey is SALBIJFQHSZSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-2-15-31-22-10-6-9-19(17-22)24(30)28-25(32)27-21-13-11-20(12-14-21)26-23(29)16-18-7-4-3-5-8-18/h3-14,17H,2,15-16H2,1H3,(H,26,29)(H2,27,28,30,32).
What are the key properties of N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propoxybenzamide?
N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propoxybenzamide has a molecular weight of 447.56 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propoxybenzamide is sourced from PubChem (CID 17109659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).