N-[4-chloro-3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]propanamide

C18H18ClN3O3S — CID 1313933

IUPACN-[4-chloro-3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)COc2ccccc2)c1
InChIInChI=1S/C18H18ClN3O3S/c1-2-16(23)20-12-8-9-14(19)15(10-12)21-18(26)22-17(24)11-25-13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H,20,23)(H2,21,22,24,26)
InChIKeyRAAYHAGUEIHPEK-UHFFFAOYSA-N
MW391.88 g/mol
LogP3.58
Rot. Bonds6

About N-[4-chloro-3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]propanamide

N-[4-chloro-3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]propanamide (PubChem CID 1313933) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is N-[4-chloro-3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-chloro-3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]propanamide
PubChem CID1313933
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC NameN-[4-chloro-3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)COc2ccccc2)c1
InChIInChI=1S/C18H18ClN3O3S/c1-2-16(23)20-12-8-9-14(19)15(10-12)21-18(26)22-17(24)11-25-13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H,20,23)(H2,21,22,24,26)
InChIKeyRAAYHAGUEIHPEK-UHFFFAOYSA-N
XLogP3.58
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-chloro-3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]propanamide?
The IUPAC name of N-[4-chloro-3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]propanamide (CID 1313933) is N-[4-chloro-3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]propanamide.
What is the SMILES notation for N-[4-chloro-3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]propanamide?
The canonical SMILES for N-[4-chloro-3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]propanamide is CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)COc2ccccc2)c1.
What is the InChIKey of N-[4-chloro-3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]propanamide?
The InChIKey is RAAYHAGUEIHPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-2-16(23)20-12-8-9-14(19)15(10-12)21-18(26)22-17(24)11-25-13-6-4-3-5-7-13/h3-10H,2,11H2,1H3,(H,20,23)(H2,21,22,24,26).
What are the key properties of N-[4-chloro-3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]propanamide?
N-[4-chloro-3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]propanamide has a molecular weight of 391.88 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(2-phenoxyacetyl)carbamothioylamino]phenyl]propanamide is sourced from PubChem (CID 1313933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).