3-[2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea

C12H17N5OS — CID 83116702

IUPAC3-[2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNc1nc2ccc(N)cc2s1
InChIInChI=1S/C12H17N5OS/c1-17(2)12(18)15-6-5-14-11-16-9-4-3-8(13)7-10(9)19-11/h3-4,7H,5-6,13H2,1-2H3,(H,14,16)(H,15,18)
InChIKeyVEZNLQHFWXZJOI-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.56
Rot. Bonds4

About 3-[2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea

3-[2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea (PubChem CID 83116702) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is 3-[2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea
PubChem CID83116702
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name3-[2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNc1nc2ccc(N)cc2s1
InChIInChI=1S/C12H17N5OS/c1-17(2)12(18)15-6-5-14-11-16-9-4-3-8(13)7-10(9)19-11/h3-4,7H,5-6,13H2,1-2H3,(H,14,16)(H,15,18)
InChIKeyVEZNLQHFWXZJOI-UHFFFAOYSA-N
XLogP1.56
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethylurea
CID 83115817
3-[2-[(5-chloro-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea
CID 83114642
2-N-[2-(dimethylamino)-2-methylpropyl]-1,3-benzothiazole-2,6-diamine
CID 63231257
2-N-(4-methylpentyl)-1,3-benzothiazole-2,6-diamine
CID 55175156
N-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl]acetamide
CID 79143005
2-N-(3-methylsulfanylpropyl)-1,3-benzothiazole-2,6-diamine
CID 63983124
4-[2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethyl]phenol
CID 63231374
2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]ethylurea
CID 83115427
N-(6-amino-1,3-benzothiazol-2-yl)-2-[butan-2-yl(methyl)amino]propanamide
CID 43272521
3-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide
CID 114142761
N-(6-amino-1,3-benzothiazol-2-yl)-2-[2-hydroxyethyl(methyl)amino]propanamide
CID 60960374
N-(6-amino-1,3-benzothiazol-2-yl)-2-hydroxyacetamide
CID 43165023

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea (CID 83116702) is 3-[2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNc1nc2ccc(N)cc2s1.
What is the InChIKey of 3-[2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea?
The InChIKey is VEZNLQHFWXZJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-17(2)12(18)15-6-5-14-11-16-9-4-3-8(13)7-10(9)19-11/h3-4,7H,5-6,13H2,1-2H3,(H,14,16)(H,15,18).
What are the key properties of 3-[2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea?
3-[2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea has a molecular weight of 279.37 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83116702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).