1-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylurea

C12H16N4OS — CID 28785701

IUPAC1-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylurea
SMILESCC(C)(C)NC(=O)Nc1nc2ccc(N)cc2s1
InChIInChI=1S/C12H16N4OS/c1-12(2,3)16-10(17)15-11-14-8-5-4-7(13)6-9(8)18-11/h4-6H,13H2,1-3H3,(H2,14,15,16,17)
InChIKeyPCCBSSUDOYQSSF-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.80
Rot. Bonds1

About 1-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylurea

1-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylurea (PubChem CID 28785701) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 1-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylurea.

Molecular Properties

Compound Name1-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylurea
PubChem CID28785701
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name1-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylurea
SMILESCC(C)(C)NC(=O)Nc1nc2ccc(N)cc2s1
InChIInChI=1S/C12H16N4OS/c1-12(2,3)16-10(17)15-11-14-8-5-4-7(13)6-9(8)18-11/h4-6H,13H2,1-3H3,(H2,14,15,16,17)
InChIKeyPCCBSSUDOYQSSF-UHFFFAOYSA-N
XLogP2.80
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-amino-1,3-benzothiazol-2-yl)-2-hydroxypropanamide
CID 43164972
N-(6-amino-1,3-benzothiazol-2-yl)-2-hydroxyacetamide
CID 43165023
N-(6-amino-1,3-benzothiazol-2-yl)-2-methylsulfonylpropanamide
CID 61024285
N-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylsulfanylpropanamide
CID 29295136
3,5-diamino-N-(6-amino-1,3-benzothiazol-2-yl)benzamide
CID 815525
3-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide
CID 114142761
N-(6-amino-1,3-benzothiazol-2-yl)-2-methylsulfanylpropanamide
CID 54907894
N-(6-amino-1,3-benzothiazol-2-yl)-4,5-dimethylthiophene-2-carboxamide
CID 65237523
N-(6-amino-1,3-benzothiazol-2-yl)-3,5-dichlorobenzamide
CID 29302670
N-(6-amino-1,3-benzothiazol-2-yl)-3-methylthiophene-2-carboxamide
CID 24692699
N-(6-amino-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 16781152
2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-tert-butylpropanamide
CID 61369392

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylurea?
The IUPAC name of 1-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylurea (CID 28785701) is 1-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylurea.
What is the SMILES notation for 1-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylurea?
The canonical SMILES for 1-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylurea is CC(C)(C)NC(=O)Nc1nc2ccc(N)cc2s1.
What is the InChIKey of 1-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylurea?
The InChIKey is PCCBSSUDOYQSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-12(2,3)16-10(17)15-11-14-8-5-4-7(13)6-9(8)18-11/h4-6H,13H2,1-3H3,(H2,14,15,16,17).
What are the key properties of 1-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylurea?
1-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylurea has a molecular weight of 264.35 g/mol, XLogP of 2.80, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylurea is sourced from PubChem (CID 28785701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).