1-(1,3-benzodioxol-5-yl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea

C16H13N3O3S2 — CID 121082710

IUPAC1-(1,3-benzodioxol-5-yl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea
SMILESCSc1ccc2nc(NC(=O)Nc3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C16H13N3O3S2/c1-23-10-3-4-11-14(7-10)24-16(18-11)19-15(20)17-9-2-5-12-13(6-9)22-8-21-12/h2-7H,8H2,1H3,(H2,17,18,19,20)
InChIKeyLETOSWDDJTVLHQ-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.39
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea

1-(1,3-benzodioxol-5-yl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea (PubChem CID 121082710) has the molecular formula C16H13N3O3S2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea
PubChem CID121082710
Molecular FormulaC16H13N3O3S2
Molecular Weight359.43 g/mol
Exact Mass359.04
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea
SMILESCSc1ccc2nc(NC(=O)Nc3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C16H13N3O3S2/c1-23-10-3-4-11-14(7-10)24-16(18-11)19-15(20)17-9-2-5-12-13(6-9)22-8-21-12/h2-7H,8H2,1H3,(H2,17,18,19,20)
InChIKeyLETOSWDDJTVLHQ-UHFFFAOYSA-N
XLogP4.39
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea
CID 46860083
1-(4-methoxyphenyl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121081181
1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-1,3-benzothiazol-2-yl)urea
CID 121082205
1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1,3-benzothiazol-2-yl)urea
CID 121082151
1-(3,5-dimethylphenyl)-3-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)urea
CID 121080957
N-[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide
CID 46325771
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)propanamide
CID 7615110
N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-thiophen-2-ylacetamide
CID 41340187
1-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082576
1-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-(naphthalen-1-ylmethyl)urea
CID 121081195
N-[6-(1,3-benzodioxol-5-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide
CID 46325992
5-methyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-1,2-oxazole-3-carboxamide
CID 16953807

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea (CID 121082710) is 1-(1,3-benzodioxol-5-yl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea is CSc1ccc2nc(NC(=O)Nc3ccc4c(c3)OCO4)sc2c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea?
The InChIKey is LETOSWDDJTVLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S2/c1-23-10-3-4-11-14(7-10)24-16(18-11)19-15(20)17-9-2-5-12-13(6-9)22-8-21-12/h2-7H,8H2,1H3,(H2,17,18,19,20).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea?
1-(1,3-benzodioxol-5-yl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea has a molecular weight of 359.43 g/mol, XLogP of 4.39, 3 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-yl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 121082710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).