1-(2-aminoethyl)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]urea

C18H20N4OS — CID 45107944

IUPAC1-(2-aminoethyl)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]urea
SMILESC[C@H](NC(=O)N(CCN)c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C18H20N4OS/c1-13(14-7-3-2-4-8-14)20-17(23)22(12-11-19)18-21-15-9-5-6-10-16(15)24-18/h2-10,13H,11-12,19H2,1H3,(H,20,23)/t13-/m0/s1
InChIKeyOHYWFHVCFSUBRY-ZDUSSCGKSA-N
MW340.45 g/mol
LogP3.53
Rot. Bonds5

About 1-(2-aminoethyl)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]urea

1-(2-aminoethyl)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]urea (PubChem CID 45107944) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-(2-aminoethyl)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-(2-aminoethyl)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]urea
PubChem CID45107944
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name1-(2-aminoethyl)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]urea
SMILESC[C@H](NC(=O)N(CCN)c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C18H20N4OS/c1-13(14-7-3-2-4-8-14)20-17(23)22(12-11-19)18-21-15-9-5-6-10-16(15)24-18/h2-10,13H,11-12,19H2,1H3,(H,20,23)/t13-/m0/s1
InChIKeyOHYWFHVCFSUBRY-ZDUSSCGKSA-N
XLogP3.53
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,2-diphenylacetamide
CID 7294703
3-[1,3-benzothiazol-2-yl(propan-2-yl)amino]propanoic acid
CID 60829716
N-[(1R)-3-[1,3-benzothiazol-2-yl(butyl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 2461878
N-[3-[1,3-benzothiazol-2-yl(butyl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 4966217
4-amino-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 70328531
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]azanium
CID 9047602
3-[1,3-benzothiazol-2-yl(2-methylpropanoyl)amino]propyl-dimethylazanium
CID 7577510
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylsulfanylacetamide;hydrochloride
CID 18576513
2-[methyl-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]-N-(1-phenylethyl)acetamide
CID 71790428
3-amino-N-(1-phenylethyl)propanamide
CID 16784228
2-[(4-chloro-1,3-benzothiazol-2-yl)-methylamino]-N-[(1R)-1-phenylethyl]acetamide
CID 95985269
N-(1,3-benzothiazol-2-yl)-N-hexyl-2-phenoxypropanamide
CID 4291829

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]urea?
The IUPAC name of 1-(2-aminoethyl)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]urea (CID 45107944) is 1-(2-aminoethyl)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]urea.
What is the SMILES notation for 1-(2-aminoethyl)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]urea?
The canonical SMILES for 1-(2-aminoethyl)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]urea is C[C@H](NC(=O)N(CCN)c1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of 1-(2-aminoethyl)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]urea?
The InChIKey is OHYWFHVCFSUBRY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-13(14-7-3-2-4-8-14)20-17(23)22(12-11-19)18-21-15-9-5-6-10-16(15)24-18/h2-10,13H,11-12,19H2,1H3,(H,20,23)/t13-/m0/s1.
What are the key properties of 1-(2-aminoethyl)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]urea?
1-(2-aminoethyl)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]urea has a molecular weight of 340.45 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-phenylethyl]urea is sourced from PubChem (CID 45107944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).