1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-chlorothiophen-2-yl)methyl]urea

C14H13ClN2O3S — CID 33410803

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-chlorothiophen-2-yl)methyl]urea
SMILESO=C(NCc1ccc2c(c1)OCO2)NCc1ccc(Cl)s1
InChIInChI=1S/C14H13ClN2O3S/c15-13-4-2-10(21-13)7-17-14(18)16-6-9-1-3-11-12(5-9)20-8-19-11/h1-5H,6-8H2,(H2,16,17,18)
InChIKeyMZELHVUKEODDIA-UHFFFAOYSA-N
MW324.79 g/mol
LogP3.13
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-chlorothiophen-2-yl)methyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-chlorothiophen-2-yl)methyl]urea (PubChem CID 33410803) has the molecular formula C14H13ClN2O3S and a molecular weight of 324.79 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-chlorothiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-chlorothiophen-2-yl)methyl]urea
PubChem CID33410803
Molecular FormulaC14H13ClN2O3S
Molecular Weight324.79 g/mol
Exact Mass324.03
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-chlorothiophen-2-yl)methyl]urea
SMILESO=C(NCc1ccc2c(c1)OCO2)NCc1ccc(Cl)s1
InChIInChI=1S/C14H13ClN2O3S/c15-13-4-2-10(21-13)7-17-14(18)16-6-9-1-3-11-12(5-9)20-8-19-11/h1-5H,6-8H2,(H2,16,17,18)
InChIKeyMZELHVUKEODDIA-UHFFFAOYSA-N
XLogP3.13
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-chlorothiophen-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)urea
CID 33410773
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylguanidine
CID 111844292
1-[(5-chlorothiophen-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methylurea
CID 55456845
N-[(5-chlorothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 28643615
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
CID 110372033
3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-2-hydroxypropanoic acid
CID 66164930
4-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-N,N-diethylbenzamide
CID 38270534
2-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophen-2-yl]acetic acid
CID 82886489
1-(1,3-benzodioxol-5-ylmethyl)-3-pent-3-ynylurea
CID 75456637

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-chlorothiophen-2-yl)methyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-chlorothiophen-2-yl)methyl]urea (CID 33410803) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-chlorothiophen-2-yl)methyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-chlorothiophen-2-yl)methyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-chlorothiophen-2-yl)methyl]urea is O=C(NCc1ccc2c(c1)OCO2)NCc1ccc(Cl)s1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-chlorothiophen-2-yl)methyl]urea?
The InChIKey is MZELHVUKEODDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O3S/c15-13-4-2-10(21-13)7-17-14(18)16-6-9-1-3-11-12(5-9)20-8-19-11/h1-5H,6-8H2,(H2,16,17,18).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-chlorothiophen-2-yl)methyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-chlorothiophen-2-yl)methyl]urea has a molecular weight of 324.79 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-chlorothiophen-2-yl)methyl]urea is sourced from PubChem (CID 33410803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).