1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]urea

C21H24N4O3S — CID 121239940

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]urea
SMILESCSCCC(NC(=O)NCc1ccc2c(c1)OCO2)c1nc2ccccc2n1C
InChIInChI=1S/C21H24N4O3S/c1-25-17-6-4-3-5-15(17)23-20(25)16(9-10-29-2)24-21(26)22-12-14-7-8-18-19(11-14)28-13-27-18/h3-8,11,16H,9-10,12-13H2,1-2H3,(H2,22,24,26)
InChIKeyWOCVUFQVIWFKBK-UHFFFAOYSA-N
MW412.52 g/mol
LogP3.60
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]urea (PubChem CID 121239940) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]urea
PubChem CID121239940
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]urea
SMILESCSCCC(NC(=O)NCc1ccc2c(c1)OCO2)c1nc2ccccc2n1C
InChIInChI=1S/C21H24N4O3S/c1-25-17-6-4-3-5-15(17)23-20(25)16(9-10-29-2)24-21(26)22-12-14-7-8-18-19(11-14)28-13-27-18/h3-8,11,16H,9-10,12-13H2,1-2H3,(H2,22,24,26)
InChIKeyWOCVUFQVIWFKBK-UHFFFAOYSA-N
XLogP3.60
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]cyclopropanecarboxamide
CID 124862001
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(1R)-3-methyl-1-(1-methylbenzimidazol-2-yl)butyl]acetamide
CID 124848157
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]acetamide
CID 86207401
N-(1,3-benzodioxol-5-ylmethyl)-3-(3-methyl-2-oxoquinoxalin-1-yl)propanamide
CID 46324360
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(2-benzylsulfanylbenzimidazol-1-yl)propanamide
CID 25330692
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2624277
(2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid
CID 908999
N-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide
CID 46324664
2-(5-methoxyindol-1-yl)-N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 91638880
N-(1,3-benzodioxol-5-ylmethyl)-1-hexylindazole-3-carboxamide
CID 170909402
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanylacetamide
CID 46325057
2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)butanoic acid
CID 62905415

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]urea (CID 121239940) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]urea is CSCCC(NC(=O)NCc1ccc2c(c1)OCO2)c1nc2ccccc2n1C.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]urea?
The InChIKey is WOCVUFQVIWFKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-25-17-6-4-3-5-15(17)23-20(25)16(9-10-29-2)24-21(26)22-12-14-7-8-18-19(11-14)28-13-27-18/h3-8,11,16H,9-10,12-13H2,1-2H3,(H2,22,24,26).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]urea has a molecular weight of 412.52 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]urea is sourced from PubChem (CID 121239940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).