2-(1,3-benzothiazol-2-ylsulfanyl)-N-(prop-2-enylcarbamothioyl)acetamide

C13H13N3OS3 — CID 10734721

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-(prop-2-enylcarbamothioyl)acetamide
SMILESC=CCNC(=S)NC(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C13H13N3OS3/c1-2-7-14-12(18)16-11(17)8-19-13-15-9-5-3-4-6-10(9)20-13/h2-6H,1,7-8H2,(H2,14,16,17,18)
InChIKeyRPGJNCQDXLVFTG-UHFFFAOYSA-N
MW323.47 g/mol
LogP2.57
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(prop-2-enylcarbamothioyl)acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(prop-2-enylcarbamothioyl)acetamide (PubChem CID 10734721) has the molecular formula C13H13N3OS3 and a molecular weight of 323.47 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(prop-2-enylcarbamothioyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(prop-2-enylcarbamothioyl)acetamide
PubChem CID10734721
Molecular FormulaC13H13N3OS3
Molecular Weight323.47 g/mol
Exact Mass323.02
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(prop-2-enylcarbamothioyl)acetamide
SMILESC=CCNC(=S)NC(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C13H13N3OS3/c1-2-7-14-12(18)16-11(17)8-19-13-15-9-5-3-4-6-10(9)20-13/h2-6H,1,7-8H2,(H2,14,16,17,18)
InChIKeyRPGJNCQDXLVFTG-UHFFFAOYSA-N
XLogP2.57
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-benzylacetamide
CID 687277
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)acetamide
CID 2620979
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 40617475
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(hex-5-en-2-ylideneamino)acetamide
CID 2878154
2-(1,3-benzothiazol-2-ylsulfanyl)-N-phenacylacetamide
CID 555386
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-prop-2-enylacetamide
CID 2433577
N-[(2S)-1-aminopropan-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride
CID 120506197
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-hydroxyhexyl)acetamide
CID 103919016
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-tert-butylacetamide
CID 26456995
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(thiophen-2-ylmethyl)acetamide
CID 2707127

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(prop-2-enylcarbamothioyl)acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(prop-2-enylcarbamothioyl)acetamide (CID 10734721) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(prop-2-enylcarbamothioyl)acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(prop-2-enylcarbamothioyl)acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(prop-2-enylcarbamothioyl)acetamide is C=CCNC(=S)NC(=O)CSc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(prop-2-enylcarbamothioyl)acetamide?
The InChIKey is RPGJNCQDXLVFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3OS3/c1-2-7-14-12(18)16-11(17)8-19-13-15-9-5-3-4-6-10(9)20-13/h2-6H,1,7-8H2,(H2,14,16,17,18).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(prop-2-enylcarbamothioyl)acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(prop-2-enylcarbamothioyl)acetamide has a molecular weight of 323.47 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(prop-2-enylcarbamothioyl)acetamide is sourced from PubChem (CID 10734721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).