2-(4-carbamothioylphenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide

C13H13N3O3S2 — CID 106381452

IUPAC2-(4-carbamothioylphenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide
SMILESNC(=S)c1ccc(OCC(=O)NCc2csc(=O)[nH]2)cc1
InChIInChI=1S/C13H13N3O3S2/c14-12(20)8-1-3-10(4-2-8)19-6-11(17)15-5-9-7-21-13(18)16-9/h1-4,7H,5-6H2,(H2,14,20)(H,15,17)(H,16,18)
InChIKeyCZROXBDXFLVSKF-UHFFFAOYSA-N
MW323.40 g/mol
LogP0.77
Rot. Bonds6

About 2-(4-carbamothioylphenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide

2-(4-carbamothioylphenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide (PubChem CID 106381452) has the molecular formula C13H13N3O3S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-(4-carbamothioylphenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-carbamothioylphenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide
PubChem CID106381452
Molecular FormulaC13H13N3O3S2
Molecular Weight323.40 g/mol
Exact Mass323.04
IUPAC Name2-(4-carbamothioylphenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide
SMILESNC(=S)c1ccc(OCC(=O)NCc2csc(=O)[nH]2)cc1
InChIInChI=1S/C13H13N3O3S2/c14-12(20)8-1-3-10(4-2-8)19-6-11(17)15-5-9-7-21-13(18)16-9/h1-4,7H,5-6H2,(H2,14,20)(H,15,17)(H,16,18)
InChIKeyCZROXBDXFLVSKF-UHFFFAOYSA-N
XLogP0.77
TPSA97.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminophenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide
CID 106379163
4-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
CID 106381505
3-carbamothioyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 106381453
2-(3-methyl-4-nitrophenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide
CID 154755494
2-(4-carbamothioylphenoxy)-N-(pyridin-4-ylmethyl)acetamide
CID 29283325
6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pyridine-3-carbothioamide
CID 106381516
methyl 2-[[2-(4-carbamothioylphenoxy)acetyl]amino]acetate
CID 24690991
2-[[2-(4-carbamothioylphenoxy)acetyl]amino]-N-ethylacetamide
CID 43567092
2-(2-hydroxyphenyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide
CID 103775150
2-(4-carbamothioylphenoxy)-N-[(2-methylthiolan-2-yl)methyl]acetamide
CID 80743214
4-(methylamino)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 106383401
2-carbamothioyl-2-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]butanamide
CID 106381468

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioylphenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide?
The IUPAC name of 2-(4-carbamothioylphenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide (CID 106381452) is 2-(4-carbamothioylphenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide.
What is the SMILES notation for 2-(4-carbamothioylphenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide?
The canonical SMILES for 2-(4-carbamothioylphenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide is NC(=S)c1ccc(OCC(=O)NCc2csc(=O)[nH]2)cc1.
What is the InChIKey of 2-(4-carbamothioylphenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide?
The InChIKey is CZROXBDXFLVSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S2/c14-12(20)8-1-3-10(4-2-8)19-6-11(17)15-5-9-7-21-13(18)16-9/h1-4,7H,5-6H2,(H2,14,20)(H,15,17)(H,16,18).
What are the key properties of 2-(4-carbamothioylphenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide?
2-(4-carbamothioylphenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide has a molecular weight of 323.40 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioylphenoxy)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]acetamide is sourced from PubChem (CID 106381452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).