3-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-bis(methylsulfanyl)urea

C11H13N3O2S3 — CID 22299752

IUPAC3-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-bis(methylsulfanyl)urea
SMILESCOc1ccc2nc(NC(=O)N(SC)SC)sc2c1
InChIInChI=1S/C11H13N3O2S3/c1-16-7-4-5-8-9(6-7)19-10(12-8)13-11(15)14(17-2)18-3/h4-6H,1-3H3,(H,12,13,15)
InChIKeyKKAFQNOQCIZHCN-UHFFFAOYSA-N
MW315.45 g/mol
LogP3.69
Rot. Bonds4

About 3-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-bis(methylsulfanyl)urea

3-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-bis(methylsulfanyl)urea (PubChem CID 22299752) has the molecular formula C11H13N3O2S3 and a molecular weight of 315.45 g/mol. Its IUPAC name is 3-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-bis(methylsulfanyl)urea.

Molecular Properties

Compound Name3-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-bis(methylsulfanyl)urea
PubChem CID22299752
Molecular FormulaC11H13N3O2S3
Molecular Weight315.45 g/mol
Exact Mass315.02
IUPAC Name3-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-bis(methylsulfanyl)urea
SMILESCOc1ccc2nc(NC(=O)N(SC)SC)sc2c1
InChIInChI=1S/C11H13N3O2S3/c1-16-7-4-5-8-9(6-7)19-10(12-8)13-11(15)14(17-2)18-3/h4-6H,1-3H3,(H,12,13,15)
InChIKeyKKAFQNOQCIZHCN-UHFFFAOYSA-N
XLogP3.69
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(6-methoxy-1,3-benzothiazol-2-yl)-1-methylurea
CID 115603712
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
2-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl-methylamino]propanoic acid
CID 62638641
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
2-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244835
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
2-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2163146
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-sulfanylpropanamide
CID 107020679
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)benzamide
CID 3515602
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(methoxymethyl)urea
CID 110676070
(2S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpentanamide
CID 884256
5-acetyl-N-(6-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 18126513

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-bis(methylsulfanyl)urea?
The IUPAC name of 3-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-bis(methylsulfanyl)urea (CID 22299752) is 3-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-bis(methylsulfanyl)urea.
What is the SMILES notation for 3-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-bis(methylsulfanyl)urea?
The canonical SMILES for 3-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-bis(methylsulfanyl)urea is COc1ccc2nc(NC(=O)N(SC)SC)sc2c1.
What is the InChIKey of 3-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-bis(methylsulfanyl)urea?
The InChIKey is KKAFQNOQCIZHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S3/c1-16-7-4-5-8-9(6-7)19-10(12-8)13-11(15)14(17-2)18-3/h4-6H,1-3H3,(H,12,13,15).
What are the key properties of 3-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-bis(methylsulfanyl)urea?
3-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-bis(methylsulfanyl)urea has a molecular weight of 315.45 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-1,3-benzothiazol-2-yl)-1,1-bis(methylsulfanyl)urea is sourced from PubChem (CID 22299752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).