N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propoxybenzamide

C21H25N3O3S — CID 54781023

IUPACN-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2ccc(CCC(=O)NC)cc2)c1
InChIInChI=1S/C21H25N3O3S/c1-3-13-27-18-6-4-5-16(14-18)20(26)24-21(28)23-17-10-7-15(8-11-17)9-12-19(25)22-2/h4-8,10-11,14H,3,9,12-13H2,1-2H3,(H,22,25)(H2,23,24,26,28)
InChIKeyHVIOHPANXRYZTF-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.28
Rot. Bonds8

About N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propoxybenzamide

N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propoxybenzamide (PubChem CID 54781023) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propoxybenzamide.

Molecular Properties

Compound NameN-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propoxybenzamide
PubChem CID54781023
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)Nc2ccc(CCC(=O)NC)cc2)c1
InChIInChI=1S/C21H25N3O3S/c1-3-13-27-18-6-4-5-16(14-18)20(26)24-21(28)23-17-10-7-15(8-11-17)9-12-19(25)22-2/h4-8,10-11,14H,3,9,12-13H2,1-2H3,(H,22,25)(H2,23,24,26,28)
InChIKeyHVIOHPANXRYZTF-UHFFFAOYSA-N
XLogP3.28
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.28
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-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propoxybenzamide
CID 17109659
3-bromo-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-4-propoxybenzamide
CID 54781039
4-[(3-propoxybenzoyl)carbamothioylamino]benzoate
CID 2297528
3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28642948
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 46760745
N-phenyl-3-[(3-propoxybenzoyl)carbamothioylamino]benzamide
CID 54781287
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-propoxybenzamide
CID 4960395
3-bromo-4-butoxy-N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 54780997
3-propoxy-N-[4-[[4-[(3-propoxybenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 4960561
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propoxybenzamide?
The IUPAC name of N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propoxybenzamide (CID 54781023) is N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propoxybenzamide.
What is the SMILES notation for N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propoxybenzamide?
The canonical SMILES for N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propoxybenzamide is CCCOc1cccc(C(=O)NC(=S)Nc2ccc(CCC(=O)NC)cc2)c1.
What is the InChIKey of N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propoxybenzamide?
The InChIKey is HVIOHPANXRYZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-3-13-27-18-6-4-5-16(14-18)20(26)24-21(28)23-17-10-7-15(8-11-17)9-12-19(25)22-2/h4-8,10-11,14H,3,9,12-13H2,1-2H3,(H,22,25)(H2,23,24,26,28).
What are the key properties of N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propoxybenzamide?
N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propoxybenzamide has a molecular weight of 399.52 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(methylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propoxybenzamide is sourced from PubChem (CID 54781023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).