4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzenecarbothioamide

C13H13ClN2OS2 — CID 55181570

IUPAC4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzenecarbothioamide
SMILESCc1ncsc1CCOc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C13H13ClN2OS2/c1-8-12(19-7-16-8)4-5-17-11-6-9(14)2-3-10(11)13(15)18/h2-3,6-7H,4-5H2,1H3,(H2,15,18)
InChIKeyNBJKHAQHWUHXBE-UHFFFAOYSA-N
MW312.85 g/mol
LogP3.36
Rot. Bonds5

About 4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzenecarbothioamide

4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzenecarbothioamide (PubChem CID 55181570) has the molecular formula C13H13ClN2OS2 and a molecular weight of 312.85 g/mol. Its IUPAC name is 4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzenecarbothioamide
PubChem CID55181570
Molecular FormulaC13H13ClN2OS2
Molecular Weight312.85 g/mol
Exact Mass312.02
IUPAC Name4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzenecarbothioamide
SMILESCc1ncsc1CCOc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C13H13ClN2OS2/c1-8-12(19-7-16-8)4-5-17-11-6-9(14)2-3-10(11)13(15)18/h2-3,6-7H,4-5H2,1H3,(H2,15,18)
InChIKeyNBJKHAQHWUHXBE-UHFFFAOYSA-N
XLogP3.36
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.85
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzenecarbothioamide
CID 62948313
4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzonitrile
CID 63094778
4-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoic acid
CID 55035243
1-[4-methyl-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]ethanone
CID 63651606
2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyridine-4-carbothioamide
CID 24692502
4-chloro-2-(3-hydroxy-3-methylbutoxy)benzenecarbothioamide
CID 114323128
N-[[5-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 62070964
2-methyl-6-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyridine-4-carbothioamide
CID 114768080
2-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzenecarbothioamide
CID 20990454
4-chloro-2-[(4-methylphenyl)methoxy]benzenecarbothioamide
CID 114323054
methyl 4-(2-carbamothioyl-5-chlorophenoxy)butanoate
CID 114323041
5,6-dimethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]pyridazine-4-carbothioamide
CID 61097252

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzenecarbothioamide (CID 55181570) is 4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzenecarbothioamide is Cc1ncsc1CCOc1cc(Cl)ccc1C(N)=S.
What is the InChIKey of 4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzenecarbothioamide?
The InChIKey is NBJKHAQHWUHXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS2/c1-8-12(19-7-16-8)4-5-17-11-6-9(14)2-3-10(11)13(15)18/h2-3,6-7H,4-5H2,1H3,(H2,15,18).
What are the key properties of 4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzenecarbothioamide?
4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzenecarbothioamide has a molecular weight of 312.85 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 55181570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).