1-(1,3-benzothiazol-2-yl)-3-[2-[butan-2-yl(methyl)amino]ethyl]urea

C15H22N4OS — CID 51135284

IUPAC1-(1,3-benzothiazol-2-yl)-3-[2-[butan-2-yl(methyl)amino]ethyl]urea
SMILESCCC(C)N(C)CCNC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C15H22N4OS/c1-4-11(2)19(3)10-9-16-14(20)18-15-17-12-7-5-6-8-13(12)21-15/h5-8,11H,4,9-10H2,1-3H3,(H2,16,17,18,20)
InChIKeyBMUBHZYZHWAUHR-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.15
Rot. Bonds6

About 1-(1,3-benzothiazol-2-yl)-3-[2-[butan-2-yl(methyl)amino]ethyl]urea

1-(1,3-benzothiazol-2-yl)-3-[2-[butan-2-yl(methyl)amino]ethyl]urea (PubChem CID 51135284) has the molecular formula C15H22N4OS and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-[2-[butan-2-yl(methyl)amino]ethyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-[2-[butan-2-yl(methyl)amino]ethyl]urea
PubChem CID51135284
Molecular FormulaC15H22N4OS
Molecular Weight306.43 g/mol
Exact Mass306.15
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-[2-[butan-2-yl(methyl)amino]ethyl]urea
SMILESCCC(C)N(C)CCNC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C15H22N4OS/c1-4-11(2)19(3)10-9-16-14(20)18-15-17-12-7-5-6-8-13(12)21-15/h5-8,11H,4,9-10H2,1-3H3,(H2,16,17,18,20)
InChIKeyBMUBHZYZHWAUHR-UHFFFAOYSA-N
XLogP3.15
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]propanamide
CID 95167825
1-(1,3-benzothiazol-2-yl)-3-octylurea
CID 5018517
1-(1,3-benzothiazol-2-yl)-3-(3-triethoxysilylpropyl)urea
CID 59228635
1-(1,3-benzothiazol-2-yl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 38231768
1-(1,3-benzothiazol-2-yl)-3-[2-(4-methylphenoxy)ethyl]urea
CID 41328325
N-(1,3-benzothiazol-2-yl)-2-hydroxybutanamide;silver
CID 87950103
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-pyridin-4-ylurea
CID 51108571
1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen
CID 143832534
1-(1,3-benzothiazol-2-yl)-3-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]urea
CID 99635381
1-(1,3-benzothiazol-2-yl)-3-[2-(2,6-dimethylpiperidin-1-yl)ethyl]urea
CID 91511220
1-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)urea
CID 46267438
2-[[2-(1,3-benzothiazol-2-ylcarbamoylamino)acetyl]amino]acetic acid
CID 61184328

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[2-[butan-2-yl(methyl)amino]ethyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[2-[butan-2-yl(methyl)amino]ethyl]urea (CID 51135284) is 1-(1,3-benzothiazol-2-yl)-3-[2-[butan-2-yl(methyl)amino]ethyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-[2-[butan-2-yl(methyl)amino]ethyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-[2-[butan-2-yl(methyl)amino]ethyl]urea is CCC(C)N(C)CCNC(=O)Nc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-[2-[butan-2-yl(methyl)amino]ethyl]urea?
The InChIKey is BMUBHZYZHWAUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-4-11(2)19(3)10-9-16-14(20)18-15-17-12-7-5-6-8-13(12)21-15/h5-8,11H,4,9-10H2,1-3H3,(H2,16,17,18,20).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-[2-[butan-2-yl(methyl)amino]ethyl]urea?
1-(1,3-benzothiazol-2-yl)-3-[2-[butan-2-yl(methyl)amino]ethyl]urea has a molecular weight of 306.43 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-[2-[butan-2-yl(methyl)amino]ethyl]urea is sourced from PubChem (CID 51135284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).