N-[3-(acetylcarbamothioylamino)-4-chlorophenyl]propanamide

C12H14ClN3O2S — CID 894971

IUPACN-[3-(acetylcarbamothioylamino)-4-chlorophenyl]propanamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(C)=O)c1
InChIInChI=1S/C12H14ClN3O2S/c1-3-11(18)15-8-4-5-9(13)10(6-8)16-12(19)14-7(2)17/h4-6H,3H2,1-2H3,(H,15,18)(H2,14,16,17,19)
InChIKeyQFGAIPHGONVPQE-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.52
Rot. Bonds3

About N-[3-(acetylcarbamothioylamino)-4-chlorophenyl]propanamide

N-[3-(acetylcarbamothioylamino)-4-chlorophenyl]propanamide (PubChem CID 894971) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is N-[3-(acetylcarbamothioylamino)-4-chlorophenyl]propanamide.

Molecular Properties

Compound NameN-[3-(acetylcarbamothioylamino)-4-chlorophenyl]propanamide
PubChem CID894971
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC NameN-[3-(acetylcarbamothioylamino)-4-chlorophenyl]propanamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(C)=O)c1
InChIInChI=1S/C12H14ClN3O2S/c1-3-11(18)15-8-4-5-9(13)10(6-8)16-12(19)14-7(2)17/h4-6H,3H2,1-2H3,(H,15,18)(H2,14,16,17,19)
InChIKeyQFGAIPHGONVPQE-UHFFFAOYSA-N
XLogP2.52
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)carbamothioyl]cyclopropanecarboxamide
CID 2198108
N-[3-[(2,3-dichlorophenyl)carbamothioylamino]phenyl]acetamide
CID 2209137
Barbituric acid, 1-(p-chlorophenyl)-2-thio-
CID 3032850
N-[4-chloro-3-(propanoylamino)phenyl]butanamide
CID 2411856
[2-Chloro-5-(dimethylamino)phenyl]thiourea
CID 46904979
N-[(2,4-dichlorophenyl)carbamothioyl]cyclopropanecarboxamide
CID 833554
6-Amino-1-(4-chlorophenyl)-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone
CID 821249
N-(3-amino-4-chlorophenyl)butanamide
CID 891634
(3-Amino-4-chlorophenyl)urea
CID 16776424
N-(3-Amino-4-chlorophenyl)acetamide
CID 103996
N-(3-{[(propionylamino)carbonothioyl]amino}phenyl)propanamide
CID 884896
3-Acetyl-1-(4-chlorophenyl)thiourea
CID 880290

Frequently Asked Questions

What is the IUPAC name of N-[3-(acetylcarbamothioylamino)-4-chlorophenyl]propanamide?
The IUPAC name of N-[3-(acetylcarbamothioylamino)-4-chlorophenyl]propanamide (CID 894971) is N-[3-(acetylcarbamothioylamino)-4-chlorophenyl]propanamide.
What is the SMILES notation for N-[3-(acetylcarbamothioylamino)-4-chlorophenyl]propanamide?
The canonical SMILES for N-[3-(acetylcarbamothioylamino)-4-chlorophenyl]propanamide is CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(C)=O)c1.
What is the InChIKey of N-[3-(acetylcarbamothioylamino)-4-chlorophenyl]propanamide?
The InChIKey is QFGAIPHGONVPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c1-3-11(18)15-8-4-5-9(13)10(6-8)16-12(19)14-7(2)17/h4-6H,3H2,1-2H3,(H,15,18)(H2,14,16,17,19).
What are the key properties of N-[3-(acetylcarbamothioylamino)-4-chlorophenyl]propanamide?
N-[3-(acetylcarbamothioylamino)-4-chlorophenyl]propanamide has a molecular weight of 299.78 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(acetylcarbamothioylamino)-4-chlorophenyl]propanamide is sourced from PubChem (CID 894971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).