1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-(1-propylcyclopropyl)urea

C15H20N4OS — CID 122568541

IUPAC1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-(1-propylcyclopropyl)urea
SMILESCCCC1(NC(=O)N(C)Cc2ccc3nsnc3c2)CC1
InChIInChI=1S/C15H20N4OS/c1-3-6-15(7-8-15)16-14(20)19(2)10-11-4-5-12-13(9-11)18-21-17-12/h4-5,9H,3,6-8,10H2,1-2H3,(H,16,20)
InChIKeyKIGWUXFHOBDKNV-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.17
Rot. Bonds5

About 1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-(1-propylcyclopropyl)urea

1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-(1-propylcyclopropyl)urea (PubChem CID 122568541) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-(1-propylcyclopropyl)urea.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-(1-propylcyclopropyl)urea
PubChem CID122568541
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-(1-propylcyclopropyl)urea
SMILESCCCC1(NC(=O)N(C)Cc2ccc3nsnc3c2)CC1
InChIInChI=1S/C15H20N4OS/c1-3-6-15(7-8-15)16-14(20)19(2)10-11-4-5-12-13(9-11)18-21-17-12/h4-5,9H,3,6-8,10H2,1-2H3,(H,16,20)
InChIKeyKIGWUXFHOBDKNV-UHFFFAOYSA-N
XLogP3.17
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.17
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
1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-[(2R)-3-methylbutan-2-yl]urea
CID 121497601
(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
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methylacetamide
CID 74237565
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)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 56897862
(3R)-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 95871864
ethane;5-ethyl-2,1,3-benzothiadiazole
CID 143588455
N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide
CID 72925004
trans-(1S,3R)-1-N-(2,1,3-benzothiadiazol-5-ylmethyl)-3-N,3-N,1,2,2-pentamethylcyclopentane-1,3-dicarboxamide
CID 72919949
N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(2-methylpyrazol-3-yl)propanamide
CID 77087258

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-(1-propylcyclopropyl)urea?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-(1-propylcyclopropyl)urea (CID 122568541) is 1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-(1-propylcyclopropyl)urea.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-(1-propylcyclopropyl)urea?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-(1-propylcyclopropyl)urea is CCCC1(NC(=O)N(C)Cc2ccc3nsnc3c2)CC1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-(1-propylcyclopropyl)urea?
The InChIKey is KIGWUXFHOBDKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-3-6-15(7-8-15)16-14(20)19(2)10-11-4-5-12-13(9-11)18-21-17-12/h4-5,9H,3,6-8,10H2,1-2H3,(H,16,20).
What are the key properties of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-(1-propylcyclopropyl)urea?
1-(2,1,3-benzothiadiazol-5-ylmethyl)-1-methyl-3-(1-propylcyclopropyl)urea has a molecular weight of 304.42 g/mol, XLogP of 3.17, 5 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-(1-propylcyclopropyl)urea is sourced from PubChem (CID 122568541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).