3-[2-[(5-chloro-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea

C12H15ClN4OS — CID 83114642

IUPAC3-[2-[(5-chloro-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C12H15ClN4OS/c1-17(2)12(18)15-6-5-14-11-16-9-7-8(13)3-4-10(9)19-11/h3-4,7H,5-6H2,1-2H3,(H,14,16)(H,15,18)
InChIKeyHUINOSZDJHGJMS-UHFFFAOYSA-N
MW298.80 g/mol
LogP2.63
Rot. Bonds4

About 3-[2-[(5-chloro-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea

3-[2-[(5-chloro-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea (PubChem CID 83114642) has the molecular formula C12H15ClN4OS and a molecular weight of 298.80 g/mol. Its IUPAC name is 3-[2-[(5-chloro-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-[(5-chloro-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea
PubChem CID83114642
Molecular FormulaC12H15ClN4OS
Molecular Weight298.80 g/mol
Exact Mass298.07
IUPAC Name3-[2-[(5-chloro-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C12H15ClN4OS/c1-17(2)12(18)15-6-5-14-11-16-9-7-8(13)3-4-10(9)19-11/h3-4,7H,5-6H2,1-2H3,(H,14,16)(H,15,18)
InChIKeyHUINOSZDJHGJMS-UHFFFAOYSA-N
XLogP2.63
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea
CID 83116702
2-[(5-chloro-1,3-benzothiazol-2-yl)amino]-N-ethylacetamide
CID 43566527
2-[(5-chloro-1,3-benzothiazol-2-yl)amino]acetamide
CID 43306475
3-[2-(5-chloro-1,3-benzothiazol-2-yl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122005961
5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine
CID 102906846
2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethylurea
CID 83115580
5-chloro-N-(2-methylpentan-2-yl)-1,3-benzothiazol-2-amine
CID 113471870
5-chloro-N-(2-cyclohexylethyl)-1,3-benzothiazol-2-amine
CID 63545700
3-[2-(5-chloro-2-nitroanilino)ethyl]-1,1-dimethylurea
CID 83112560
3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-propylpropanamide
CID 79525880
5-chloro-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzothiazol-2-amine
CID 106294877
N-[(4-bromophenyl)methyl]-5-chloro-1,3-benzothiazol-2-amine
CID 54937658

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(5-chloro-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-[(5-chloro-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea (CID 83114642) is 3-[2-[(5-chloro-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-[(5-chloro-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-[(5-chloro-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNc1nc2cc(Cl)ccc2s1.
What is the InChIKey of 3-[2-[(5-chloro-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea?
The InChIKey is HUINOSZDJHGJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4OS/c1-17(2)12(18)15-6-5-14-11-16-9-7-8(13)3-4-10(9)19-11/h3-4,7H,5-6H2,1-2H3,(H,14,16)(H,15,18).
What are the key properties of 3-[2-[(5-chloro-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea?
3-[2-[(5-chloro-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea has a molecular weight of 298.80 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(5-chloro-1,3-benzothiazol-2-yl)amino]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83114642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).