1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea

C18H21N3O3S — CID 60568401

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea
SMILESO=C(NCCN1CCc2sccc2C1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N3O3S/c22-18(20-10-13-1-2-15-16(9-13)24-12-23-15)19-5-7-21-6-3-17-14(11-21)4-8-25-17/h1-2,4,8-9H,3,5-7,10-12H2,(H2,19,20,22)
InChIKeyKQJYLGFVFGGFTO-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.33
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea (PubChem CID 60568401) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea
PubChem CID60568401
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea
SMILESO=C(NCCN1CCc2sccc2C1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H21N3O3S/c22-18(20-10-13-1-2-15-16(9-13)24-12-23-15)19-5-7-21-6-3-17-14(11-21)4-8-25-17/h1-2,4,8-9H,3,5-7,10-12H2,(H2,19,20,22)
InChIKeyKQJYLGFVFGGFTO-UHFFFAOYSA-N
XLogP2.33
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 46493843
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
CID 110372033
3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,1-diethylurea
CID 60569410
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]urea
CID 51961727
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
1-(1,3-benzodioxol-5-ylmethyl)-3-pent-3-ynylurea
CID 75456637
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(R)-phenylsulfinyl]ethyl]urea
CID 95351385
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea
CID 47093365
N-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-(2-nitrophenyl)acetamide
CID 60569299
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea
CID 60569781
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 117082905

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea (CID 60568401) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea is O=C(NCCN1CCc2sccc2C1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea?
The InChIKey is KQJYLGFVFGGFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c22-18(20-10-13-1-2-15-16(9-13)24-12-23-15)19-5-7-21-6-3-17-14(11-21)4-8-25-17/h1-2,4,8-9H,3,5-7,10-12H2,(H2,19,20,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea has a molecular weight of 359.45 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea is sourced from PubChem (CID 60568401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).