1-(1,3-benzodioxol-5-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea

C16H17N3O3S — CID 2956959

IUPAC1-(1,3-benzodioxol-5-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
SMILESCC1CCc2nc(NC(=O)Nc3ccc4c(c3)OCO4)sc2C1
InChIInChI=1S/C16H17N3O3S/c1-9-2-4-11-14(6-9)23-16(18-11)19-15(20)17-10-3-5-12-13(7-10)22-8-21-12/h3,5,7,9H,2,4,6,8H2,1H3,(H2,17,18,19,20)
InChIKeyNFPLJFAVVSCNTN-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.64
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea

1-(1,3-benzodioxol-5-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (PubChem CID 2956959) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
PubChem CID2956959
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
SMILESCC1CCc2nc(NC(=O)Nc3ccc4c(c3)OCO4)sc2C1
InChIInChI=1S/C16H17N3O3S/c1-9-2-4-11-14(6-9)23-16(18-11)19-15(20)17-10-3-5-12-13(7-10)22-8-21-12/h3,5,7,9H,2,4,6,8H2,1H3,(H2,17,18,19,20)
InChIKeyNFPLJFAVVSCNTN-UHFFFAOYSA-N
XLogP3.64
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzodioxol-5-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea with MolForge

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Related Compounds

N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)cyclohexanecarboxamide
CID 7189860
[2-(1,3-Benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 71818281
[2-(1,3-Benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(2,3-dimethylpiperidin-1-yl)methanone
CID 71818432
N-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-thiazol-2-amine
CID 684847
1-(4-Methoxyphenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 741732
N-1,3-benzodioxol-5-yl-6-methoxy-1,3-benzothiazol-2-amine
CID 3239232
N-([1,3]dioxolo[4',5':4,5]benzo[1,2-d]thiazol-6-yl)isobutyramide
CID 7202938
N-(1,3-benzodioxol-5-yl)-4-(3-methoxyphenyl)-1,3-thiazol-2-amine
CID 70687793
N-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 70694020
N-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)-1,3-thiazol-2-amine
CID 70696152
1-[2-(1,3-Benzodioxol-5-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 873024
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide
CID 5310257

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (CID 2956959) is 1-(1,3-benzodioxol-5-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is CC1CCc2nc(NC(=O)Nc3ccc4c(c3)OCO4)sc2C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The InChIKey is NFPLJFAVVSCNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-9-2-4-11-14(6-9)23-16(18-11)19-15(20)17-10-3-5-12-13(7-10)22-8-21-12/h3,5,7,9H,2,4,6,8H2,1H3,(H2,17,18,19,20).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
1-(1,3-benzodioxol-5-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea has a molecular weight of 331.40 g/mol, XLogP of 3.64, 2 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-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 2956959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).