4-chloro-2-(2-phenoxyethylamino)benzenecarbothioamide

C15H15ClN2OS — CID 63093332

IUPAC4-chloro-2-(2-phenoxyethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1NCCOc1ccccc1
InChIInChI=1S/C15H15ClN2OS/c16-11-6-7-13(15(17)20)14(10-11)18-8-9-19-12-4-2-1-3-5-12/h1-7,10,18H,8-9H2,(H2,17,20)
InChIKeyYXKQUXWURASENE-UHFFFAOYSA-N
MW306.82 g/mol
LogP3.47
Rot. Bonds6

About 4-chloro-2-(2-phenoxyethylamino)benzenecarbothioamide

4-chloro-2-(2-phenoxyethylamino)benzenecarbothioamide (PubChem CID 63093332) has the molecular formula C15H15ClN2OS and a molecular weight of 306.82 g/mol. Its IUPAC name is 4-chloro-2-(2-phenoxyethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(2-phenoxyethylamino)benzenecarbothioamide
PubChem CID63093332
Molecular FormulaC15H15ClN2OS
Molecular Weight306.82 g/mol
Exact Mass306.06
IUPAC Name4-chloro-2-(2-phenoxyethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1NCCOc1ccccc1
InChIInChI=1S/C15H15ClN2OS/c16-11-6-7-13(15(17)20)14(10-11)18-8-9-19-12-4-2-1-3-5-12/h1-7,10,18H,8-9H2,(H2,17,20)
InChIKeyYXKQUXWURASENE-UHFFFAOYSA-N
XLogP3.47
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 53.47
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

4-chloro-2-(3-methylbutylamino)benzenecarbothioamide
CID 63083542
4-chloro-2-(2-phenylpropylamino)benzenecarbothioamide
CID 104591576
2-(2-carbamothioyl-5-chloroanilino)acetamide
CID 63083530
4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63082011
4-chloro-2-(5-methylsulfanylpentylamino)benzenecarbothioamide
CID 114127780
4-chloro-2-(2-piperidin-1-ylethylamino)benzenecarbothioamide
CID 63092143
4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzenecarbothioamide
CID 114942543
2-[(4-bromophenyl)methylamino]-4-chlorobenzenecarbothioamide
CID 63082341
4-[2-(5-chloro-2-fluoroanilino)ethoxy]benzoic acid
CID 103237902
5-chloro-2-(3-phenoxypropylamino)benzonitrile
CID 62492672
4-chloro-2-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 55204625
4-chloro-2-(2,2-dimethylhydrazinyl)benzenecarbothioamide
CID 83016390

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-phenoxyethylamino)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(2-phenoxyethylamino)benzenecarbothioamide (CID 63093332) is 4-chloro-2-(2-phenoxyethylamino)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(2-phenoxyethylamino)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(2-phenoxyethylamino)benzenecarbothioamide is NC(=S)c1ccc(Cl)cc1NCCOc1ccccc1.
What is the InChIKey of 4-chloro-2-(2-phenoxyethylamino)benzenecarbothioamide?
The InChIKey is YXKQUXWURASENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2OS/c16-11-6-7-13(15(17)20)14(10-11)18-8-9-19-12-4-2-1-3-5-12/h1-7,10,18H,8-9H2,(H2,17,20).
What are the key properties of 4-chloro-2-(2-phenoxyethylamino)benzenecarbothioamide?
4-chloro-2-(2-phenoxyethylamino)benzenecarbothioamide has a molecular weight of 306.82 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-phenoxyethylamino)benzenecarbothioamide is sourced from PubChem (CID 63093332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).