1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea

C14H20N4OS — CID 121497601

IUPAC1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea
SMILESCC(C)[C@@H](C)NC(=O)N(C)Cc1ccc2nsnc2c1
InChIInChI=1S/C14H20N4OS/c1-9(2)10(3)15-14(19)18(4)8-11-5-6-12-13(7-11)17-20-16-12/h5-7,9-10H,8H2,1-4H3,(H,15,19)/t10-/m1/s1
InChIKeyYZSLVAFLWQIRRB-SNVBAGLBSA-N
MW292.41 g/mol
LogP2.88
Rot. Bonds4

About 1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea

1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea (PubChem CID 121497601) has the molecular formula C14H20N4OS and a molecular weight of 292.41 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea
PubChem CID121497601
Molecular FormulaC14H20N4OS
Molecular Weight292.41 g/mol
Exact Mass292.14
IUPAC Name1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea
SMILESCC(C)[C@@H](C)NC(=O)N(C)Cc1ccc2nsnc2c1
InChIInChI=1S/C14H20N4OS/c1-9(2)10(3)15-14(19)18(4)8-11-5-6-12-13(7-11)17-20-16-12/h5-7,9-10H,8H2,1-4H3,(H,15,19)/t10-/m1/s1
InChIKeyYZSLVAFLWQIRRB-SNVBAGLBSA-N
XLogP2.88
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3R)-hexan-3-yl]-1-methylurea
CID 125435542
(2S)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxy-N-methylpropanamide
CID 126423596
(2R)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-ethoxy-N-methylpropanamide
CID 126423595
1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-(1-propylcyclopropyl)urea
CID 122568541
1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methylurea
CID 122571911
(2R)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-naphthalen-2-yloxypropanamide
CID 97140124
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methylacetamide
CID 74237565
N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carboxamide
CID 74248399
N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(2-methylpyrazol-3-yl)propanamide
CID 77087258
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(dimethylcarbamoylamino)acetamide
CID 131936663
N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide
CID 72925004
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(4S)-1,3-dimethyl-2,5-dioxoimidazolidin-4-yl]-N-methylacetamide
CID 97122400

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea (CID 121497601) is 1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea is CC(C)[C@@H](C)NC(=O)N(C)Cc1ccc2nsnc2c1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea?
The InChIKey is YZSLVAFLWQIRRB-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H20N4OS/c1-9(2)10(3)15-14(19)18(4)8-11-5-6-12-13(7-11)17-20-16-12/h5-7,9-10H,8H2,1-4H3,(H,15,19)/t10-/m1/s1.
What are the key properties of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea?
1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea has a molecular weight of 292.41 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea is sourced from PubChem (CID 121497601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).