1-(2H-benzotriazol-4-yl)-3-(thiolan-3-yl)urea

C11H13N5OS — CID 72837754

IUPAC1-(2H-benzotriazol-4-yl)-3-(thiolan-3-yl)urea
SMILESO=C(Nc1cccc2n[nH]nc12)NC1CCSC1
InChIInChI=1S/C11H13N5OS/c17-11(12-7-4-5-18-6-7)13-8-2-1-3-9-10(8)15-16-14-9/h1-3,7H,4-6H2,(H2,12,13,17)(H,14,15,16)
InChIKeyNYXDMJRMOYWJMU-UHFFFAOYSA-N
MW263.33 g/mol
LogP1.58
Rot. Bonds2

About 1-(2H-benzotriazol-4-yl)-3-(thiolan-3-yl)urea

1-(2H-benzotriazol-4-yl)-3-(thiolan-3-yl)urea (PubChem CID 72837754) has the molecular formula C11H13N5OS and a molecular weight of 263.33 g/mol. Its IUPAC name is 1-(2H-benzotriazol-4-yl)-3-(thiolan-3-yl)urea.

Molecular Properties

Compound Name1-(2H-benzotriazol-4-yl)-3-(thiolan-3-yl)urea
PubChem CID72837754
Molecular FormulaC11H13N5OS
Molecular Weight263.33 g/mol
Exact Mass263.08
IUPAC Name1-(2H-benzotriazol-4-yl)-3-(thiolan-3-yl)urea
SMILESO=C(Nc1cccc2n[nH]nc12)NC1CCSC1
InChIInChI=1S/C11H13N5OS/c17-11(12-7-4-5-18-6-7)13-8-2-1-3-9-10(8)15-16-14-9/h1-3,7H,4-6H2,(H2,12,13,17)(H,14,15,16)
InChIKeyNYXDMJRMOYWJMU-UHFFFAOYSA-N
XLogP1.58
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2H-benzotriazol-4-yl)-3-cyclopentylurea
CID 110748937
1-(2-methylquinolin-5-yl)-3-[(3S)-thiolan-3-yl]urea
CID 97443734
1-phenyl-3-(thiolan-3-yl)urea
CID 2805565
3-fluoro-4-(thiolan-3-ylcarbamoylamino)benzoic acid
CID 103064167
N-(2H-benzotriazol-4-yl)-2-cyanoacetamide
CID 110470082
N-(thiolan-3-yl)-2,1,3-benzoselenadiazol-4-amine
CID 43715883
2-(2H-benzotriazol-4-ylamino)acetic acid
CID 67894224
2,3-dihydroxy-N-(thiolan-3-yl)benzamide
CID 103063299
1-(1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-3-quinoxalin-5-ylurea
CID 166368604
2-amino-N-(2H-benzotriazol-4-yl)benzamide
CID 110474353
1-(2H-benzotriazol-4-yl)-3-[[(3S)-1-benzylpiperidin-3-yl]methyl]urea
CID 125166857
N-(2H-benzotriazol-4-yl)pyridine-3-carboxamide
CID 110732146

Frequently Asked Questions

What is the IUPAC name of 1-(2H-benzotriazol-4-yl)-3-(thiolan-3-yl)urea?
The IUPAC name of 1-(2H-benzotriazol-4-yl)-3-(thiolan-3-yl)urea (CID 72837754) is 1-(2H-benzotriazol-4-yl)-3-(thiolan-3-yl)urea.
What is the SMILES notation for 1-(2H-benzotriazol-4-yl)-3-(thiolan-3-yl)urea?
The canonical SMILES for 1-(2H-benzotriazol-4-yl)-3-(thiolan-3-yl)urea is O=C(Nc1cccc2n[nH]nc12)NC1CCSC1.
What is the InChIKey of 1-(2H-benzotriazol-4-yl)-3-(thiolan-3-yl)urea?
The InChIKey is NYXDMJRMOYWJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5OS/c17-11(12-7-4-5-18-6-7)13-8-2-1-3-9-10(8)15-16-14-9/h1-3,7H,4-6H2,(H2,12,13,17)(H,14,15,16).
What are the key properties of 1-(2H-benzotriazol-4-yl)-3-(thiolan-3-yl)urea?
1-(2H-benzotriazol-4-yl)-3-(thiolan-3-yl)urea has a molecular weight of 263.33 g/mol, XLogP of 1.58, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2H-benzotriazol-4-yl)-3-(thiolan-3-yl)urea is sourced from PubChem (CID 72837754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).