2-morpholin-4-ylethyl-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamic acid

C15H16N4O3S2 — CID 87432094

IUPAC2-morpholin-4-ylethyl-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamic acid
SMILESN#CSc1ccc2nc(N(CCN3CCOCC3)C(=O)O)sc2c1
InChIInChI=1S/C15H16N4O3S2/c16-10-23-11-1-2-12-13(9-11)24-14(17-12)19(15(20)21)4-3-18-5-7-22-8-6-18/h1-2,9H,3-8H2,(H,20,21)
InChIKeyFSNKNOPHQLIJCS-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.69
Rot. Bonds5

About 2-morpholin-4-ylethyl-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamic acid

2-morpholin-4-ylethyl-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamic acid (PubChem CID 87432094) has the molecular formula C15H16N4O3S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamic acid.

Molecular Properties

Compound Name2-morpholin-4-ylethyl-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamic acid
PubChem CID87432094
Molecular FormulaC15H16N4O3S2
Molecular Weight364.45 g/mol
Exact Mass364.07
IUPAC Name2-morpholin-4-ylethyl-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamic acid
SMILESN#CSc1ccc2nc(N(CCN3CCOCC3)C(=O)O)sc2c1
InChIInChI=1S/C15H16N4O3S2/c16-10-23-11-1-2-12-13(9-11)24-14(17-12)19(15(20)21)4-3-18-5-7-22-8-6-18/h1-2,9H,3-8H2,(H,20,21)
InChIKeyFSNKNOPHQLIJCS-UHFFFAOYSA-N
XLogP2.69
TPSA89.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2-morpholin-4-ylethyl-(6-sulfanyl-1,3-benzothiazol-2-yl)carbamic acid
CID 68629695
3,5-dimethoxy-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29278273
4-benzoyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44947487
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylsulfanylacetamide
CID 7622294
2-methylsulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 29278473
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-3-phenylsulfanylpropanamide
CID 29278429
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-4-propan-2-ylsulfanylbenzamide
CID 29278535
N-(6-chloro-1,3-benzothiazol-2-yl)-4-ethylsulfanyl-N-(2-morpholin-4-ylethyl)benzamide
CID 29138107
4-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 16823589
4-(benzenesulfonyl)-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride
CID 44947595
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-phenylacetamide
CID 29138202
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide
CID 7622625

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamic acid?
The IUPAC name of 2-morpholin-4-ylethyl-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamic acid (CID 87432094) is 2-morpholin-4-ylethyl-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamic acid.
What is the SMILES notation for 2-morpholin-4-ylethyl-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamic acid?
The canonical SMILES for 2-morpholin-4-ylethyl-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamic acid is N#CSc1ccc2nc(N(CCN3CCOCC3)C(=O)O)sc2c1.
What is the InChIKey of 2-morpholin-4-ylethyl-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamic acid?
The InChIKey is FSNKNOPHQLIJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S2/c16-10-23-11-1-2-12-13(9-11)24-14(17-12)19(15(20)21)4-3-18-5-7-22-8-6-18/h1-2,9H,3-8H2,(H,20,21).
What are the key properties of 2-morpholin-4-ylethyl-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamic acid?
2-morpholin-4-ylethyl-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamic acid has a molecular weight of 364.45 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl-(6-thiocyanato-1,3-benzothiazol-2-yl)carbamic acid is sourced from PubChem (CID 87432094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).