N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-4-chlorobutanamide

C14H17ClN4O2S2 — CID 4659446

IUPACN-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-4-chlorobutanamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)CCCCl)cc1
InChIInChI=1S/C14H17ClN4O2S2/c1-9(20)16-13(22)17-10-4-6-11(7-5-10)18-14(23)19-12(21)3-2-8-15/h4-7H,2-3,8H2,1H3,(H2,16,17,20,22)(H2,18,19,21,23)
InChIKeyIPEGOHZOHZTTIR-UHFFFAOYSA-N
MW372.90 g/mol
LogP2.35
Rot. Bonds5

About N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-4-chlorobutanamide

N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-4-chlorobutanamide (PubChem CID 4659446) has the molecular formula C14H17ClN4O2S2 and a molecular weight of 372.90 g/mol. Its IUPAC name is N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-4-chlorobutanamide.

Molecular Properties

Compound NameN-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-4-chlorobutanamide
PubChem CID4659446
Molecular FormulaC14H17ClN4O2S2
Molecular Weight372.90 g/mol
Exact Mass372.05
IUPAC NameN-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-4-chlorobutanamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)CCCCl)cc1
InChIInChI=1S/C14H17ClN4O2S2/c1-9(20)16-13(22)17-10-4-6-11(7-5-10)18-14(23)19-12(21)3-2-8-15/h4-7H,2-3,8H2,1H3,(H2,16,17,20,22)(H2,18,19,21,23)
InChIKeyIPEGOHZOHZTTIR-UHFFFAOYSA-N
XLogP2.35
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

4-(4-chlorobutanoylcarbamothioylamino)benzoic acid
CID 4505326
4-chloro-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide
CID 4635791
N-[(4-acetamidophenyl)carbamothioyl]pentanamide
CID 4925620
N-[(4-chlorophenyl)carbamothioyl]octanamide
CID 4958861
N-[(4-chlorophenyl)carbamothioyl]heptanamide
CID 54789157
N-[(4-acetylphenyl)carbamothioyl]tetradecanamide
CID 54791973
methyl 4-(pentanoylcarbamothioylamino)benzoate
CID 4925700
N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide
CID 54791172
N-[(4-acetamidophenyl)carbamothioyl]-3-phenylpropanamide
CID 916922
4-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]butanamide
CID 7325850
N-[(4-bromophenyl)carbamothioyl]heptanamide
CID 54789223
N-[(4-bromophenyl)carbamothioyl]tetradecanamide
CID 54791999

Frequently Asked Questions

What is the IUPAC name of N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-4-chlorobutanamide?
The IUPAC name of N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-4-chlorobutanamide (CID 4659446) is N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-4-chlorobutanamide.
What is the SMILES notation for N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-4-chlorobutanamide?
The canonical SMILES for N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-4-chlorobutanamide is CC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)CCCCl)cc1.
What is the InChIKey of N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-4-chlorobutanamide?
The InChIKey is IPEGOHZOHZTTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2S2/c1-9(20)16-13(22)17-10-4-6-11(7-5-10)18-14(23)19-12(21)3-2-8-15/h4-7H,2-3,8H2,1H3,(H2,16,17,20,22)(H2,18,19,21,23).
What are the key properties of N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-4-chlorobutanamide?
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-4-chlorobutanamide has a molecular weight of 372.90 g/mol, XLogP of 2.35, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-4-chlorobutanamide is sourced from PubChem (CID 4659446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).