1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea

C12H12N6OS — CID 97158663

IUPAC1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESC[C@H](NC(=O)Nc1nc2ccccc2s1)c1ncn[nH]1
InChIInChI=1S/C12H12N6OS/c1-7(10-13-6-14-18-10)15-11(19)17-12-16-8-4-2-3-5-9(8)20-12/h2-7H,1H3,(H,13,14,18)(H2,15,16,17,19)/t7-/m0/s1
InChIKeyZBGOREHISJQHGI-ZETCQYMHSA-N
MW288.34 g/mol
LogP2.30
Rot. Bonds3

About 1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea

1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea (PubChem CID 97158663) has the molecular formula C12H12N6OS and a molecular weight of 288.34 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
PubChem CID97158663
Molecular FormulaC12H12N6OS
Molecular Weight288.34 g/mol
Exact Mass288.08
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
SMILESC[C@H](NC(=O)Nc1nc2ccccc2s1)c1ncn[nH]1
InChIInChI=1S/C12H12N6OS/c1-7(10-13-6-14-18-10)15-11(19)17-12-16-8-4-2-3-5-9(8)20-12/h2-7H,1H3,(H,13,14,18)(H2,15,16,17,19)/t7-/m0/s1
InChIKeyZBGOREHISJQHGI-ZETCQYMHSA-N
XLogP2.30
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea with MolForge

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 97158664
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103716293
1-(1,3-benzothiazol-2-yl)-3-[1-(furan-2-yl)ethyl]urea
CID 17456971
5-(1,3-benzothiazol-2-ylcarbamoylamino)hexanoic acid
CID 82847204
1-(2-ethylquinolin-4-yl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 124728310
5-(1,3-benzothiazol-2-ylamino)-3-methyl-5-oxopentanoic acid
CID 55156366
1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen
CID 143832534
1-(1,3-benzothiazol-2-yl)-3-[(2R,4S)-4-(furan-2-yl)-4-hydroxybutan-2-yl]urea
CID 97224822
N-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropanamide
CID 57299473
1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea
CID 163322182
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
1-(1,3-benzothiazol-2-yl)-3-(1-morpholin-4-ylpropan-2-yl)urea
CID 51080589

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea (CID 97158663) is 1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea is C[C@H](NC(=O)Nc1nc2ccccc2s1)c1ncn[nH]1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
The InChIKey is ZBGOREHISJQHGI-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12N6OS/c1-7(10-13-6-14-18-10)15-11(19)17-12-16-8-4-2-3-5-9(8)20-12/h2-7H,1H3,(H,13,14,18)(H2,15,16,17,19)/t7-/m0/s1.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea?
1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea has a molecular weight of 288.34 g/mol, XLogP of 2.30, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea is sourced from PubChem (CID 97158663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).