4-(2-methylphenoxy)benzenecarbothioamide

C14H13NOS — CID 20985850

IUPAC4-(2-methylphenoxy)benzenecarbothioamide
SMILESCc1ccccc1Oc1ccc(C(N)=S)cc1
InChIInChI=1S/C14H13NOS/c1-10-4-2-3-5-13(10)16-12-8-6-11(7-9-12)14(15)17/h2-9H,1H3,(H2,15,17)
InChIKeyVCMYAUWZJSGBGR-UHFFFAOYSA-N
MW243.33 g/mol
LogP3.42
Rot. Bonds3

About 4-(2-methylphenoxy)benzenecarbothioamide

4-(2-methylphenoxy)benzenecarbothioamide (PubChem CID 20985850) has the molecular formula C14H13NOS and a molecular weight of 243.33 g/mol. Its IUPAC name is 4-(2-methylphenoxy)benzenecarbothioamide.

Molecular Properties

Compound Name4-(2-methylphenoxy)benzenecarbothioamide
PubChem CID20985850
Molecular FormulaC14H13NOS
Molecular Weight243.33 g/mol
Exact Mass243.07
IUPAC Name4-(2-methylphenoxy)benzenecarbothioamide
SMILESCc1ccccc1Oc1ccc(C(N)=S)cc1
InChIInChI=1S/C14H13NOS/c1-10-4-2-3-5-13(10)16-12-8-6-11(7-9-12)14(15)17/h2-9H,1H3,(H2,15,17)
InChIKeyVCMYAUWZJSGBGR-UHFFFAOYSA-N
XLogP3.42
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 53.42
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

4-(2-methylphenoxy)benzoate
CID 7010211
3,5-difluoro-4-(2-methylphenoxy)benzenecarbothioamide
CID 81286479
4-(2,3-difluorophenoxy)benzenecarbothioamide
CID 63038333
4-methoxy-2-(2-methylphenoxy)benzenecarbothioamide
CID 81303184
ethane;1-methyl-2-phenoxybenzene
CID 90950955
4-(3-methoxyphenoxy)-3-methylbenzenecarbothioamide
CID 54933965
2-(2-methylphenoxy)pyridine-4-carbothioamide
CID 24710338
4-(2,5-difluorophenoxy)benzenecarbothioamide
CID 63269381
4-[4-(2-phenylpropan-2-yl)phenoxy]benzenecarbothioamide
CID 20986191
2-chloro-N'-[4-(2-methylphenoxy)phenyl]ethanimidamide
CID 169369779
4-methoxy-3-[2-(2-methylphenoxy)ethoxy]benzenecarbothioamide
CID 20987436
4-(3-bromophenoxy)-3-methylbenzenecarbothioamide
CID 54934108

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenoxy)benzenecarbothioamide?
The IUPAC name of 4-(2-methylphenoxy)benzenecarbothioamide (CID 20985850) is 4-(2-methylphenoxy)benzenecarbothioamide.
What is the SMILES notation for 4-(2-methylphenoxy)benzenecarbothioamide?
The canonical SMILES for 4-(2-methylphenoxy)benzenecarbothioamide is Cc1ccccc1Oc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-(2-methylphenoxy)benzenecarbothioamide?
The InChIKey is VCMYAUWZJSGBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NOS/c1-10-4-2-3-5-13(10)16-12-8-6-11(7-9-12)14(15)17/h2-9H,1H3,(H2,15,17).
What are the key properties of 4-(2-methylphenoxy)benzenecarbothioamide?
4-(2-methylphenoxy)benzenecarbothioamide has a molecular weight of 243.33 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenoxy)benzenecarbothioamide is sourced from PubChem (CID 20985850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).