3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide

C10H9N3OS2 — CID 43120469

IUPAC3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
SMILESNC(=S)CC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C10H9N3OS2/c11-8(15)5-9(14)13-10-12-6-3-1-2-4-7(6)16-10/h1-4H,5H2,(H2,11,15)(H,12,13,14)
InChIKeyXAPFVMQGXAOSFV-UHFFFAOYSA-N
MW251.34 g/mol
LogP1.91
Rot. Bonds3

About 3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide

3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide (PubChem CID 43120469) has the molecular formula C10H9N3OS2 and a molecular weight of 251.34 g/mol. Its IUPAC name is 3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
PubChem CID43120469
Molecular FormulaC10H9N3OS2
Molecular Weight251.34 g/mol
Exact Mass251.02
IUPAC Name3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide
SMILESNC(=S)CC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C10H9N3OS2/c11-8(15)5-9(14)13-10-12-6-3-1-2-4-7(6)16-10/h1-4H,5H2,(H2,11,15)(H,12,13,14)
InChIKeyXAPFVMQGXAOSFV-UHFFFAOYSA-N
XLogP1.91
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.34
LogP ≤ 51.91
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

ethyl 3-(1,3-benzothiazol-2-ylamino)-3-oxopropanoate
CID 790147
N-(1,3-benzothiazol-2-yl)-2-nitrosoacetamide
CID 91592084
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide
CID 710830
3-amino-N-(1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 24699724
6-(1,3-benzothiazol-2-ylamino)-6-oxohexanoate
CID 2063722
N-(1,3-benzothiazol-2-yl)-5-hydroxypentanamide
CID 79198900
2-(1,3-benzothiazol-2-ylcarbamoyloxy)ethyl N-(1,3-benzothiazol-2-yl)carbamate;hydrochloride
CID 54599741
N-(1,3-benzothiazol-2-yl)-2-(tert-butylamino)acetamide
CID 47840976
N-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]propanamide
CID 47412721
3-(4-aminophenyl)-N-(1,3-benzothiazol-2-yl)propanamide
CID 61037275
sodium N-(1,3-benzothiazol-2-yl)carbamodithioate
CID 23699803

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide (CID 43120469) is 3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide is NC(=S)CC(=O)Nc1nc2ccccc2s1.
What is the InChIKey of 3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide?
The InChIKey is XAPFVMQGXAOSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3OS2/c11-8(15)5-9(14)13-10-12-6-3-1-2-4-7(6)16-10/h1-4H,5H2,(H2,11,15)(H,12,13,14).
What are the key properties of 3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide?
3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide has a molecular weight of 251.34 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,3-benzothiazol-2-yl)-3-sulfanylidenepropanamide is sourced from PubChem (CID 43120469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).