2-(4-ethylphenoxy)-3-methylbenzenecarbothioamide

C16H17NOS — CID 107108780

IUPAC2-(4-ethylphenoxy)-3-methylbenzenecarbothioamide
SMILESCCc1ccc(Oc2c(C)cccc2C(N)=S)cc1
InChIInChI=1S/C16H17NOS/c1-3-12-7-9-13(10-8-12)18-15-11(2)5-4-6-14(15)16(17)19/h4-10H,3H2,1-2H3,(H2,17,19)
InChIKeyJKTVHZZYASUECT-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.98
Rot. Bonds4

About 2-(4-ethylphenoxy)-3-methylbenzenecarbothioamide

2-(4-ethylphenoxy)-3-methylbenzenecarbothioamide (PubChem CID 107108780) has the molecular formula C16H17NOS and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-(4-ethylphenoxy)-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(4-ethylphenoxy)-3-methylbenzenecarbothioamide
PubChem CID107108780
Molecular FormulaC16H17NOS
Molecular Weight271.39 g/mol
Exact Mass271.10
IUPAC Name2-(4-ethylphenoxy)-3-methylbenzenecarbothioamide
SMILESCCc1ccc(Oc2c(C)cccc2C(N)=S)cc1
InChIInChI=1S/C16H17NOS/c1-3-12-7-9-13(10-8-12)18-15-11(2)5-4-6-14(15)16(17)19/h4-10H,3H2,1-2H3,(H2,17,19)
InChIKeyJKTVHZZYASUECT-UHFFFAOYSA-N
XLogP3.98
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylphenoxy)-3-methylbenzenecarboximidamide
CID 107110587
3-amino-2-(4-ethylphenoxy)benzamide
CID 112579580
N'-hydroxy-2-[4-(hydroxymethyl)phenoxy]-3-methylbenzenecarboximidamide
CID 107109785
3-methyl-2-(2-propoxyphenoxy)benzenecarbothioamide
CID 107108752
3-methyl-2-(2-phenoxyethoxy)benzenecarbothioamide
CID 107108759
2-chloro-4-(4-ethylphenoxy)benzenecarbothioamide
CID 55152064
2-[4-(2-hydroxyethyl)phenoxy]-3-methylbenzenecarboximidamide
CID 107709009
2-(4-butylphenoxy)-3-methylbenzoic acid
CID 107112600
2-[4-(carboxymethyl)phenoxy]-3-methylbenzoic acid
CID 152525189
5-chloro-2-(4-ethylphenoxy)benzenecarbothioamide
CID 63518243
3-[(4-ethylphenoxy)methyl]-2-fluorobenzenecarbothioamide
CID 107116034
2-(2,2-difluoroethoxy)-3-methylbenzenecarbothioamide
CID 107108968

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenoxy)-3-methylbenzenecarbothioamide?
The IUPAC name of 2-(4-ethylphenoxy)-3-methylbenzenecarbothioamide (CID 107108780) is 2-(4-ethylphenoxy)-3-methylbenzenecarbothioamide.
What is the SMILES notation for 2-(4-ethylphenoxy)-3-methylbenzenecarbothioamide?
The canonical SMILES for 2-(4-ethylphenoxy)-3-methylbenzenecarbothioamide is CCc1ccc(Oc2c(C)cccc2C(N)=S)cc1.
What is the InChIKey of 2-(4-ethylphenoxy)-3-methylbenzenecarbothioamide?
The InChIKey is JKTVHZZYASUECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS/c1-3-12-7-9-13(10-8-12)18-15-11(2)5-4-6-14(15)16(17)19/h4-10H,3H2,1-2H3,(H2,17,19).
What are the key properties of 2-(4-ethylphenoxy)-3-methylbenzenecarbothioamide?
2-(4-ethylphenoxy)-3-methylbenzenecarbothioamide has a molecular weight of 271.39 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenoxy)-3-methylbenzenecarbothioamide is sourced from PubChem (CID 107108780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).