2-(4-carbamothioylphenoxy)-N-[(2-methylthiolan-2-yl)methyl]acetamide

C15H20N2O2S2 — CID 80743214

IUPAC2-(4-carbamothioylphenoxy)-N-[(2-methylthiolan-2-yl)methyl]acetamide
SMILESCC1(CNC(=O)COc2ccc(C(N)=S)cc2)CCCS1
InChIInChI=1S/C15H20N2O2S2/c1-15(7-2-8-21-15)10-17-13(18)9-19-12-5-3-11(4-6-12)14(16)20/h3-6H,2,7-10H2,1H3,(H2,16,20)(H,17,18)
InChIKeyYPWDLXMJVHIFGX-UHFFFAOYSA-N
MW324.47 g/mol
LogP2.10
Rot. Bonds6

About 2-(4-carbamothioylphenoxy)-N-[(2-methylthiolan-2-yl)methyl]acetamide

2-(4-carbamothioylphenoxy)-N-[(2-methylthiolan-2-yl)methyl]acetamide (PubChem CID 80743214) has the molecular formula C15H20N2O2S2 and a molecular weight of 324.47 g/mol. Its IUPAC name is 2-(4-carbamothioylphenoxy)-N-[(2-methylthiolan-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-carbamothioylphenoxy)-N-[(2-methylthiolan-2-yl)methyl]acetamide
PubChem CID80743214
Molecular FormulaC15H20N2O2S2
Molecular Weight324.47 g/mol
Exact Mass324.10
IUPAC Name2-(4-carbamothioylphenoxy)-N-[(2-methylthiolan-2-yl)methyl]acetamide
SMILESCC1(CNC(=O)COc2ccc(C(N)=S)cc2)CCCS1
InChIInChI=1S/C15H20N2O2S2/c1-15(7-2-8-21-15)10-17-13(18)9-19-12-5-3-11(4-6-12)14(16)20/h3-6H,2,7-10H2,1H3,(H2,16,20)(H,17,18)
InChIKeyYPWDLXMJVHIFGX-UHFFFAOYSA-N
XLogP2.10
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-carbamothioylphenoxy)-N-(1-methylcyclopentyl)acetamide
CID 64688246
2-[4-[[(2-methylthiolan-2-yl)methylamino]methyl]phenoxy]acetamide
CID 80528735
4-[(2-methylthiolan-2-yl)methylsulfamoyl]benzenecarbothioamide
CID 80736830
methyl 2-[[2-(4-carbamothioylphenoxy)acetyl]amino]acetate
CID 24690991
2-[[2-(4-carbamothioylphenoxy)acetyl]amino]-N-ethylacetamide
CID 43567092
4-[2-[(2-methylthiolan-2-yl)methylamino]ethoxy]benzoic acid
CID 103259878
4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80736770
4-[2-(4,4-dimethylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide
CID 62931802
2-(4-carbamothioylphenoxy)-N-(pyridin-4-ylmethyl)acetamide
CID 29283325
6-bromo-N-[(2-methylthiolan-2-yl)methyl]pyridine-3-carboxamide
CID 80528541
2-(4-fluorophenoxy)-N-[(4-methyloxan-4-yl)methyl]acetamide
CID 91914822
2-(4-carbamothioylphenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide
CID 106381452

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioylphenoxy)-N-[(2-methylthiolan-2-yl)methyl]acetamide?
The IUPAC name of 2-(4-carbamothioylphenoxy)-N-[(2-methylthiolan-2-yl)methyl]acetamide (CID 80743214) is 2-(4-carbamothioylphenoxy)-N-[(2-methylthiolan-2-yl)methyl]acetamide.
What is the SMILES notation for 2-(4-carbamothioylphenoxy)-N-[(2-methylthiolan-2-yl)methyl]acetamide?
The canonical SMILES for 2-(4-carbamothioylphenoxy)-N-[(2-methylthiolan-2-yl)methyl]acetamide is CC1(CNC(=O)COc2ccc(C(N)=S)cc2)CCCS1.
What is the InChIKey of 2-(4-carbamothioylphenoxy)-N-[(2-methylthiolan-2-yl)methyl]acetamide?
The InChIKey is YPWDLXMJVHIFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S2/c1-15(7-2-8-21-15)10-17-13(18)9-19-12-5-3-11(4-6-12)14(16)20/h3-6H,2,7-10H2,1H3,(H2,16,20)(H,17,18).
What are the key properties of 2-(4-carbamothioylphenoxy)-N-[(2-methylthiolan-2-yl)methyl]acetamide?
2-(4-carbamothioylphenoxy)-N-[(2-methylthiolan-2-yl)methyl]acetamide has a molecular weight of 324.47 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioylphenoxy)-N-[(2-methylthiolan-2-yl)methyl]acetamide is sourced from PubChem (CID 80743214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).