2-methyl-1,3-benzothiazole;sulfanylurea

C9H11N3OS2 — CID 175000494

IUPAC2-methyl-1,3-benzothiazole;sulfanylurea
SMILESCc1nc2ccccc2s1.NC(=O)NS
InChIInChI=1S/C8H7NS.CH4N2OS/c1-6-9-7-4-2-3-5-8(7)10-6;2-1(4)3-5/h2-5H,1H3;5H,(H3,2,3,4)
InChIKeyGRXHNXXVIOBJSP-UHFFFAOYSA-N
MW241.34 g/mol
LogP2.10
Rot. Bonds

About 2-methyl-1,3-benzothiazole;sulfanylurea

2-methyl-1,3-benzothiazole;sulfanylurea (PubChem CID 175000494) has the molecular formula C9H11N3OS2 and a molecular weight of 241.34 g/mol. Its IUPAC name is 2-methyl-1,3-benzothiazole;sulfanylurea.

Molecular Properties

Compound Name2-methyl-1,3-benzothiazole;sulfanylurea
PubChem CID175000494
Molecular FormulaC9H11N3OS2
Molecular Weight241.34 g/mol
Exact Mass241.03
IUPAC Name2-methyl-1,3-benzothiazole;sulfanylurea
SMILESCc1nc2ccccc2s1.NC(=O)NS
InChIInChI=1S/C8H7NS.CH4N2OS/c1-6-9-7-4-2-3-5-8(7)10-6;2-1(4)3-5/h2-5H,1H3;5H,(H3,2,3,4)
InChIKeyGRXHNXXVIOBJSP-UHFFFAOYSA-N
XLogP2.10
TPSA68.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1,3-benzothiazole;urea
CID 161197769
dihydroxy(oxo)phosphanium;2-methyl-1,3-benzothiazole
CID 68800497
1,3-benzothiazol-2-amine;2-methyl-1,3-benzothiazole
CID 161214850
2-methyl-1,3-benzothiazole;2-methylpyridine
CID 160647860
bromomethylbenzene;2-methyl-1,3-benzothiazole
CID 161475855
methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460
N-(1,3-benzothiazol-2-yl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 43952349
acetic acid;1,3-benzothiazol-2-amine
CID 172786962
5-hydroxy-2-methylbenzenesulfonic acid;2-methyl-1,3-benzothiazole
CID 173161916
N-carbamoyl-2-[(2-methyl-1,3-benzothiazol-6-yl)amino]-2-phenylacetamide
CID 42912111
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
1,3-benzothiazol-2-ylsulfanylmethylurea
CID 67593162

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,3-benzothiazole;sulfanylurea?
The IUPAC name of 2-methyl-1,3-benzothiazole;sulfanylurea (CID 175000494) is 2-methyl-1,3-benzothiazole;sulfanylurea.
What is the SMILES notation for 2-methyl-1,3-benzothiazole;sulfanylurea?
The canonical SMILES for 2-methyl-1,3-benzothiazole;sulfanylurea is Cc1nc2ccccc2s1.NC(=O)NS.
What is the InChIKey of 2-methyl-1,3-benzothiazole;sulfanylurea?
The InChIKey is GRXHNXXVIOBJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS.CH4N2OS/c1-6-9-7-4-2-3-5-8(7)10-6;2-1(4)3-5/h2-5H,1H3;5H,(H3,2,3,4).
What are the key properties of 2-methyl-1,3-benzothiazole;sulfanylurea?
2-methyl-1,3-benzothiazole;sulfanylurea has a molecular weight of 241.34 g/mol, XLogP of 2.10, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-benzothiazole;sulfanylurea is sourced from PubChem (CID 175000494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).