1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3R)-hexan-3-yl]-1-methylurea

C15H22N4OS — CID 125435542

IUPAC1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3R)-hexan-3-yl]-1-methylurea
SMILESCCC[C@@H](CC)NC(=O)N(C)Cc1ccc2nsnc2c1
InChIInChI=1S/C15H22N4OS/c1-4-6-12(5-2)16-15(20)19(3)10-11-7-8-13-14(9-11)18-21-17-13/h7-9,12H,4-6,10H2,1-3H3,(H,16,20)/t12-/m1/s1
InChIKeyMLVSSAVOKCATPB-GFCCVEGCSA-N
MW306.44 g/mol
LogP3.41
Rot. Bonds6

About 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3R)-hexan-3-yl]-1-methylurea

1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3R)-hexan-3-yl]-1-methylurea (PubChem CID 125435542) has the molecular formula C15H22N4OS and a molecular weight of 306.44 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3R)-hexan-3-yl]-1-methylurea.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3R)-hexan-3-yl]-1-methylurea
PubChem CID125435542
Molecular FormulaC15H22N4OS
Molecular Weight306.44 g/mol
Exact Mass306.15
IUPAC Name1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3R)-hexan-3-yl]-1-methylurea
SMILESCCC[C@@H](CC)NC(=O)N(C)Cc1ccc2nsnc2c1
InChIInChI=1S/C15H22N4OS/c1-4-6-12(5-2)16-15(20)19(3)10-11-7-8-13-14(9-11)18-21-17-13/h7-9,12H,4-6,10H2,1-3H3,(H,16,20)/t12-/m1/s1
InChIKeyMLVSSAVOKCATPB-GFCCVEGCSA-N
XLogP3.41
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea
CID 121497601
1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-(1-propylcyclopropyl)urea
CID 122568541
(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)-3-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]-1-methylurea
CID 122571911
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-3-(2-methylpyrazol-3-yl)propanamide
CID 77087258
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(dimethylcarbamoylamino)acetamide
CID 131936663
(2R)-2-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]pentanoic acid
CID 107566204
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
N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyltetrazolo[1,5-a]pyridine-7-carboxamide
CID 74238022

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3R)-hexan-3-yl]-1-methylurea?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3R)-hexan-3-yl]-1-methylurea (CID 125435542) is 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3R)-hexan-3-yl]-1-methylurea.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3R)-hexan-3-yl]-1-methylurea?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3R)-hexan-3-yl]-1-methylurea is CCC[C@@H](CC)NC(=O)N(C)Cc1ccc2nsnc2c1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3R)-hexan-3-yl]-1-methylurea?
The InChIKey is MLVSSAVOKCATPB-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22N4OS/c1-4-6-12(5-2)16-15(20)19(3)10-11-7-8-13-14(9-11)18-21-17-13/h7-9,12H,4-6,10H2,1-3H3,(H,16,20)/t12-/m1/s1.
What are the key properties of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3R)-hexan-3-yl]-1-methylurea?
1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3R)-hexan-3-yl]-1-methylurea has a molecular weight of 306.44 g/mol, XLogP of 3.41, 6 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)-3-[(3R)-hexan-3-yl]-1-methylurea is sourced from PubChem (CID 125435542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).