4-(4-carbamothioyl-3-chlorophenoxy)-N-methylbutanamide

C12H15ClN2O2S — CID 102724280

IUPAC4-(4-carbamothioyl-3-chlorophenoxy)-N-methylbutanamide
SMILESCNC(=O)CCCOc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C12H15ClN2O2S/c1-15-11(16)3-2-6-17-8-4-5-9(12(14)18)10(13)7-8/h4-5,7H,2-3,6H2,1H3,(H2,14,18)(H,15,16)
InChIKeyPGCNZKMTFFJLJT-UHFFFAOYSA-N
MW286.78 g/mol
LogP1.88
Rot. Bonds6

About 4-(4-carbamothioyl-3-chlorophenoxy)-N-methylbutanamide

4-(4-carbamothioyl-3-chlorophenoxy)-N-methylbutanamide (PubChem CID 102724280) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is 4-(4-carbamothioyl-3-chlorophenoxy)-N-methylbutanamide.

Molecular Properties

Compound Name4-(4-carbamothioyl-3-chlorophenoxy)-N-methylbutanamide
PubChem CID102724280
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC Name4-(4-carbamothioyl-3-chlorophenoxy)-N-methylbutanamide
SMILESCNC(=O)CCCOc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C12H15ClN2O2S/c1-15-11(16)3-2-6-17-8-4-5-9(12(14)18)10(13)7-8/h4-5,7H,2-3,6H2,1H3,(H2,14,18)(H,15,16)
InChIKeyPGCNZKMTFFJLJT-UHFFFAOYSA-N
XLogP1.88
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 62947313
4-(4-amino-3-methylphenoxy)-N-methylbutanamide
CID 63892855
2-chloro-4-[2-[di(propan-2-yl)amino]ethoxy]benzenecarbothioamide
CID 115505541
2-chloro-4-[2-(trifluoromethoxy)ethoxy]benzenecarbothioamide
CID 102724364
4-(4-formyl-3-hydroxyphenoxy)-N-methylbutanamide
CID 142179795
2-chloro-4-methoxy-N-methylbenzenecarbothioamide
CID 116827702
2-chloro-4-(2-methoxypropoxy)benzenecarbothioamide
CID 102724196
4-[3-(aminomethyl)phenoxy]-N-methylbutanamide
CID 63892226
methyl 4-(2-carbamothioyl-5-chlorophenoxy)butanoate
CID 114323041
2-(4-carbamothioyl-3-chlorophenoxy)-N-(3-methoxypropyl)propanamide
CID 102724132
2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide
CID 62948319
2-(4-carbamothioyl-3-chlorophenoxy)-N-cyclopropyl-N-methylacetamide
CID 102724327

Frequently Asked Questions

What is the IUPAC name of 4-(4-carbamothioyl-3-chlorophenoxy)-N-methylbutanamide?
The IUPAC name of 4-(4-carbamothioyl-3-chlorophenoxy)-N-methylbutanamide (CID 102724280) is 4-(4-carbamothioyl-3-chlorophenoxy)-N-methylbutanamide.
What is the SMILES notation for 4-(4-carbamothioyl-3-chlorophenoxy)-N-methylbutanamide?
The canonical SMILES for 4-(4-carbamothioyl-3-chlorophenoxy)-N-methylbutanamide is CNC(=O)CCCOc1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 4-(4-carbamothioyl-3-chlorophenoxy)-N-methylbutanamide?
The InChIKey is PGCNZKMTFFJLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c1-15-11(16)3-2-6-17-8-4-5-9(12(14)18)10(13)7-8/h4-5,7H,2-3,6H2,1H3,(H2,14,18)(H,15,16).
What are the key properties of 4-(4-carbamothioyl-3-chlorophenoxy)-N-methylbutanamide?
4-(4-carbamothioyl-3-chlorophenoxy)-N-methylbutanamide has a molecular weight of 286.78 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carbamothioyl-3-chlorophenoxy)-N-methylbutanamide is sourced from PubChem (CID 102724280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).