2-(4-carbamothioylphenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide

C15H17N3OS2 — CID 106035385

IUPAC2-(4-carbamothioylphenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
SMILESCc1nc(CCNC(=O)Cc2ccc(C(N)=S)cc2)cs1
InChIInChI=1S/C15H17N3OS2/c1-10-18-13(9-21-10)6-7-17-14(19)8-11-2-4-12(5-3-11)15(16)20/h2-5,9H,6-8H2,1H3,(H2,16,20)(H,17,19)
InChIKeyZDGIYHOUJRAQLT-UHFFFAOYSA-N
MW319.46 g/mol
LogP1.99
Rot. Bonds6

About 2-(4-carbamothioylphenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide

2-(4-carbamothioylphenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide (PubChem CID 106035385) has the molecular formula C15H17N3OS2 and a molecular weight of 319.46 g/mol. Its IUPAC name is 2-(4-carbamothioylphenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-carbamothioylphenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
PubChem CID106035385
Molecular FormulaC15H17N3OS2
Molecular Weight319.46 g/mol
Exact Mass319.08
IUPAC Name2-(4-carbamothioylphenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
SMILESCc1nc(CCNC(=O)Cc2ccc(C(N)=S)cc2)cs1
InChIInChI=1S/C15H17N3OS2/c1-10-18-13(9-21-10)6-7-17-14(19)8-11-2-4-12(5-3-11)15(16)20/h2-5,9H,6-8H2,1H3,(H2,16,20)(H,17,19)
InChIKeyZDGIYHOUJRAQLT-UHFFFAOYSA-N
XLogP1.99
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.46
LogP ≤ 51.99
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

5-carbamothioyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyridine-2-carboxamide
CID 106035388
3-carbamothioyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]benzamide
CID 106035352
4-[2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]ethyl]benzoic acid
CID 43665653
2-(2-amino-1,3-thiazol-4-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 106047488
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(4-morpholin-4-ylphenyl)acetamide
CID 110620258
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 38162050
4-fluoro-N-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-4-oxobutyl]benzamide
CID 47070792
2-[2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]-2-oxoethyl]benzoic acid
CID 103932658
2-(4-carbamothioylphenyl)-N-[2-(carbamoylamino)ethyl]acetamide
CID 83120379
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 77059141
2-carbamothioyl-3-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide
CID 114139132
2-(2-methyl-1,3-thiazol-4-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 30253728

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioylphenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide?
The IUPAC name of 2-(4-carbamothioylphenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide (CID 106035385) is 2-(4-carbamothioylphenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-(4-carbamothioylphenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide?
The canonical SMILES for 2-(4-carbamothioylphenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide is Cc1nc(CCNC(=O)Cc2ccc(C(N)=S)cc2)cs1.
What is the InChIKey of 2-(4-carbamothioylphenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide?
The InChIKey is ZDGIYHOUJRAQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS2/c1-10-18-13(9-21-10)6-7-17-14(19)8-11-2-4-12(5-3-11)15(16)20/h2-5,9H,6-8H2,1H3,(H2,16,20)(H,17,19).
What are the key properties of 2-(4-carbamothioylphenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide?
2-(4-carbamothioylphenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide has a molecular weight of 319.46 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioylphenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]acetamide is sourced from PubChem (CID 106035385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).