4-chloro-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide

C14H18ClN3O2S — CID 4635791

IUPAC4-chloro-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide
SMILESCCC(=O)NC(=S)Nc1ccc(NC(=O)CCCCl)cc1
InChIInChI=1S/C14H18ClN3O2S/c1-2-12(19)18-14(21)17-11-7-5-10(6-8-11)16-13(20)4-3-9-15/h5-8H,2-4,9H2,1H3,(H,16,20)(H2,17,18,19,21)
InChIKeyKTKLGJQUHSWWBN-UHFFFAOYSA-N
MW327.84 g/mol
LogP2.87
Rot. Bonds6

About 4-chloro-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide

4-chloro-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide (PubChem CID 4635791) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is 4-chloro-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide
PubChem CID4635791
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name4-chloro-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide
SMILESCCC(=O)NC(=S)Nc1ccc(NC(=O)CCCCl)cc1
InChIInChI=1S/C14H18ClN3O2S/c1-2-12(19)18-14(21)17-11-7-5-10(6-8-11)16-13(20)4-3-9-15/h5-8H,2-4,9H2,1H3,(H,16,20)(H2,17,18,19,21)
InChIKeyKTKLGJQUHSWWBN-UHFFFAOYSA-N
XLogP2.87
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-4-chlorobutanamide
CID 4659446
N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide
CID 54791172
4-(4-chlorobutanoylcarbamothioylamino)benzoic acid
CID 4505326
3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide
CID 4635790
N-[(4-acetamidophenyl)carbamothioyl]pentanamide
CID 4925620
N-[(4-butylphenyl)carbamothioyl]propanamide
CID 4281226
2-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]propanamide
CID 17099678
N-[[4-(dimethylamino)phenyl]carbamothioyl]propanamide
CID 823780
N-[(4-chlorophenyl)carbamothioyl]octanamide
CID 4958861
N-[(4-chlorophenyl)carbamothioyl]heptanamide
CID 54789157
N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1314274
4-methyl-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]benzamide
CID 1306540

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide?
The IUPAC name of 4-chloro-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide (CID 4635791) is 4-chloro-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide.
What is the SMILES notation for 4-chloro-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide?
The canonical SMILES for 4-chloro-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide is CCC(=O)NC(=S)Nc1ccc(NC(=O)CCCCl)cc1.
What is the InChIKey of 4-chloro-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide?
The InChIKey is KTKLGJQUHSWWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-2-12(19)18-14(21)17-11-7-5-10(6-8-11)16-13(20)4-3-9-15/h5-8H,2-4,9H2,1H3,(H,16,20)(H2,17,18,19,21).
What are the key properties of 4-chloro-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide?
4-chloro-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide has a molecular weight of 327.84 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide is sourced from PubChem (CID 4635791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).