3-(dimethylamino)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)propanamide

C12H15N3OS2 — CID 110442464

IUPAC3-(dimethylamino)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)propanamide
SMILESCN(C)CCC(=O)Nc1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C12H15N3OS2/c1-15(2)6-5-11(16)13-8-3-4-9-10(7-8)18-12(17)14-9/h3-4,7H,5-6H2,1-2H3,(H,13,16)(H,14,17)
InChIKeyBWKILWWLGLAASN-UHFFFAOYSA-N
MW281.41 g/mol
LogP2.85
Rot. Bonds4

About 3-(dimethylamino)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)propanamide

3-(dimethylamino)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)propanamide (PubChem CID 110442464) has the molecular formula C12H15N3OS2 and a molecular weight of 281.41 g/mol. Its IUPAC name is 3-(dimethylamino)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)propanamide.

Molecular Properties

Compound Name3-(dimethylamino)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)propanamide
PubChem CID110442464
Molecular FormulaC12H15N3OS2
Molecular Weight281.41 g/mol
Exact Mass281.07
IUPAC Name3-(dimethylamino)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)propanamide
SMILESCN(C)CCC(=O)Nc1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C12H15N3OS2/c1-15(2)6-5-11(16)13-8-3-4-9-10(7-8)18-12(17)14-9/h3-4,7H,5-6H2,1-2H3,(H,13,16)(H,14,17)
InChIKeyBWKILWWLGLAASN-UHFFFAOYSA-N
XLogP2.85
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.41
LogP ≤ 52.85
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

1,1-diethyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea
CID 110445109
N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)octadeca-9,12-dienamide
CID 54181411
1-phenyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)thiourea
CID 836716
3-(dimethylamino)-N-[4-[[4-[3-(dimethylamino)propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139956232
N-[4-[(2-aminoacetyl)amino]phenyl]-3-(dimethylamino)propanamide;dihydrochloride
CID 119868276
6-(2-methylbutylamino)-3H-1,3-benzothiazole-2-thione
CID 141055343
2-bromo-N-[4-[3-(dimethylamino)propanoylamino]phenyl]-4H-furo[3,2-b]pyrrole-5-carboxamide
CID 154877259
4-[bis[4-oxo-4-[(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)amino]butyl]amino]-N-(2-sulfanylidene-3H-1,3-benzoxazol-6-yl)butanamide
CID 59742481
N-(6-bromo-3-pyridinyl)-3-(dimethylamino)propanamide
CID 130770751
N-[4-(benzylamino)phenyl]-3-(dimethylamino)propanamide
CID 141036674
3-[[(1R)-1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 124755260
3-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 91839622

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)propanamide?
The IUPAC name of 3-(dimethylamino)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)propanamide (CID 110442464) is 3-(dimethylamino)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)propanamide.
What is the SMILES notation for 3-(dimethylamino)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)propanamide?
The canonical SMILES for 3-(dimethylamino)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)propanamide is CN(C)CCC(=O)Nc1ccc2[nH]c(=S)sc2c1.
What is the InChIKey of 3-(dimethylamino)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)propanamide?
The InChIKey is BWKILWWLGLAASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS2/c1-15(2)6-5-11(16)13-8-3-4-9-10(7-8)18-12(17)14-9/h3-4,7H,5-6H2,1-2H3,(H,13,16)(H,14,17).
What are the key properties of 3-(dimethylamino)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)propanamide?
3-(dimethylamino)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)propanamide has a molecular weight of 281.41 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)propanamide is sourced from PubChem (CID 110442464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).