2-chloro-4-[3-(methoxymethyl)phenoxy]benzenecarbothioamide

C15H14ClNO2S — CID 63986771

IUPAC2-chloro-4-[3-(methoxymethyl)phenoxy]benzenecarbothioamide
SMILESCOCc1cccc(Oc2ccc(C(N)=S)c(Cl)c2)c1
InChIInChI=1S/C15H14ClNO2S/c1-18-9-10-3-2-4-11(7-10)19-12-5-6-13(15(17)20)14(16)8-12/h2-8H,9H2,1H3,(H2,17,20)
InChIKeyNNVKNMOHFUSZAF-UHFFFAOYSA-N
MW307.80 g/mol
LogP3.91
Rot. Bonds5

About 2-chloro-4-[3-(methoxymethyl)phenoxy]benzenecarbothioamide

2-chloro-4-[3-(methoxymethyl)phenoxy]benzenecarbothioamide (PubChem CID 63986771) has the molecular formula C15H14ClNO2S and a molecular weight of 307.80 g/mol. Its IUPAC name is 2-chloro-4-[3-(methoxymethyl)phenoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[3-(methoxymethyl)phenoxy]benzenecarbothioamide
PubChem CID63986771
Molecular FormulaC15H14ClNO2S
Molecular Weight307.80 g/mol
Exact Mass307.04
IUPAC Name2-chloro-4-[3-(methoxymethyl)phenoxy]benzenecarbothioamide
SMILESCOCc1cccc(Oc2ccc(C(N)=S)c(Cl)c2)c1
InChIInChI=1S/C15H14ClNO2S/c1-18-9-10-3-2-4-11(7-10)19-12-5-6-13(15(17)20)14(16)8-12/h2-8H,9H2,1H3,(H2,17,20)
InChIKeyNNVKNMOHFUSZAF-UHFFFAOYSA-N
XLogP3.91
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide
CID 62948319
2-chloro-4-(4-ethylphenoxy)benzenecarbothioamide
CID 55152064
2-amino-5-[3-(methoxymethyl)phenoxy]benzamide
CID 63987043
2-chloro-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide
CID 63518433
4-chloro-2-[(3-methoxyphenyl)methoxy]benzenecarbothioamide
CID 63093520
4-(4-tert-butylphenoxy)-2-chlorobenzenecarbothioamide
CID 63519632
6-[3-(methoxymethyl)phenoxy]pyridine-2-carbothioamide
CID 64593563
2-chloro-N'-hydroxy-4-[3-(hydroxymethyl)phenoxy]benzenecarboximidamide
CID 76981418
4-[(3-methoxyphenyl)methoxy]-2-methylbenzenecarbothioamide
CID 81277331
2-amino-3-[3-(methoxymethyl)phenoxy]benzamide
CID 115547294
2-chloro-4-(2,4,5-trichlorophenoxy)benzenecarbothioamide
CID 63519627
2-chloro-4-(3-methyl-4-propan-2-ylphenoxy)benzenecarbothioamide
CID 63519107

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(methoxymethyl)phenoxy]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[3-(methoxymethyl)phenoxy]benzenecarbothioamide (CID 63986771) is 2-chloro-4-[3-(methoxymethyl)phenoxy]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[3-(methoxymethyl)phenoxy]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[3-(methoxymethyl)phenoxy]benzenecarbothioamide is COCc1cccc(Oc2ccc(C(N)=S)c(Cl)c2)c1.
What is the InChIKey of 2-chloro-4-[3-(methoxymethyl)phenoxy]benzenecarbothioamide?
The InChIKey is NNVKNMOHFUSZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO2S/c1-18-9-10-3-2-4-11(7-10)19-12-5-6-13(15(17)20)14(16)8-12/h2-8H,9H2,1H3,(H2,17,20).
What are the key properties of 2-chloro-4-[3-(methoxymethyl)phenoxy]benzenecarbothioamide?
2-chloro-4-[3-(methoxymethyl)phenoxy]benzenecarbothioamide has a molecular weight of 307.80 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(methoxymethyl)phenoxy]benzenecarbothioamide is sourced from PubChem (CID 63986771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).