1,1-diethyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea

C12H15N3OS2 — CID 110445109

IUPAC1,1-diethyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea
SMILESCCN(CC)C(=O)Nc1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C12H15N3OS2/c1-3-15(4-2)11(16)13-8-5-6-9-10(7-8)18-12(17)14-9/h5-7H,3-4H2,1-2H3,(H,13,16)(H,14,17)
InChIKeyUHFXVSDZUZIOCU-UHFFFAOYSA-N
MW281.41 g/mol
LogP3.83
Rot. Bonds3

About 1,1-diethyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea

1,1-diethyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea (PubChem CID 110445109) has the molecular formula C12H15N3OS2 and a molecular weight of 281.41 g/mol. Its IUPAC name is 1,1-diethyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea.

Molecular Properties

Compound Name1,1-diethyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea
PubChem CID110445109
Molecular FormulaC12H15N3OS2
Molecular Weight281.41 g/mol
Exact Mass281.07
IUPAC Name1,1-diethyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea
SMILESCCN(CC)C(=O)Nc1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C12H15N3OS2/c1-3-15(4-2)11(16)13-8-5-6-9-10(7-8)18-12(17)14-9/h5-7H,3-4H2,1-2H3,(H,13,16)(H,14,17)
InChIKeyUHFXVSDZUZIOCU-UHFFFAOYSA-N
XLogP3.83
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.41
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)propanamide
CID 110442464
N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)octadeca-9,12-dienamide
CID 54181411
1-pentyl-3-pyridin-4-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea
CID 91060813
6-(2-methylbutylamino)-3H-1,3-benzothiazole-2-thione
CID 141055343
1-phenyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)thiourea
CID 836716
3-(3-amino-4-bromophenyl)-1,1-diethylurea
CID 79767901
1,1-diethyl-3-(3-fluoro-4-hydroxyphenyl)urea
CID 79161967
3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)butan-2-one
CID 58541015
3-(2,3-dihydro-1H-indol-5-yl)-1,1-diethylurea
CID 79161283
3-(2,3-dimethylquinoxalin-6-yl)-1,1-diethylurea
CID 108885600
3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1,1-diethylurea
CID 47223959
3-[4-(aminomethyl)phenyl]-1,1-diethylurea
CID 43133027

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea?
The IUPAC name of 1,1-diethyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea (CID 110445109) is 1,1-diethyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea.
What is the SMILES notation for 1,1-diethyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea?
The canonical SMILES for 1,1-diethyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea is CCN(CC)C(=O)Nc1ccc2[nH]c(=S)sc2c1.
What is the InChIKey of 1,1-diethyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea?
The InChIKey is UHFXVSDZUZIOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS2/c1-3-15(4-2)11(16)13-8-5-6-9-10(7-8)18-12(17)14-9/h5-7H,3-4H2,1-2H3,(H,13,16)(H,14,17).
What are the key properties of 1,1-diethyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea?
1,1-diethyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea has a molecular weight of 281.41 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea is sourced from PubChem (CID 110445109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).