1-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-3-(3-propan-2-yloxypropyl)urea

C14H21N3O4S — CID 167943081

IUPAC1-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-3-(3-propan-2-yloxypropyl)urea
SMILESCC(C)OCCCNC(=O)Nc1ccc2c(c1)S(=O)(=O)NC2
InChIInChI=1S/C14H21N3O4S/c1-10(2)21-7-3-6-15-14(18)17-12-5-4-11-9-16-22(19,20)13(11)8-12/h4-5,8,10,16H,3,6-7,9H2,1-2H3,(H2,15,17,18)
InChIKeyBKOQFUAWAPSVBP-UHFFFAOYSA-N
MW327.41 g/mol
LogP1.42
Rot. Bonds6

About 1-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-3-(3-propan-2-yloxypropyl)urea

1-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-3-(3-propan-2-yloxypropyl)urea (PubChem CID 167943081) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-3-(3-propan-2-yloxypropyl)urea.

Molecular Properties

Compound Name1-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-3-(3-propan-2-yloxypropyl)urea
PubChem CID167943081
Molecular FormulaC14H21N3O4S
Molecular Weight327.41 g/mol
Exact Mass327.13
IUPAC Name1-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-3-(3-propan-2-yloxypropyl)urea
SMILESCC(C)OCCCNC(=O)Nc1ccc2c(c1)S(=O)(=O)NC2
InChIInChI=1S/C14H21N3O4S/c1-10(2)21-7-3-6-15-14(18)17-12-5-4-11-9-16-22(19,20)13(11)8-12/h4-5,8,10,16H,3,6-7,9H2,1-2H3,(H2,15,17,18)
InChIKeyBKOQFUAWAPSVBP-UHFFFAOYSA-N
XLogP1.42
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dichlorophenyl)-3-(3-propan-2-yloxypropyl)urea
CID 5202458
1-(4-chloro-3-nitrophenyl)-3-(3-propan-2-yloxypropyl)urea
CID 47032332
1-(3-propan-2-yloxypropyl)-3-(4-pyrrol-1-ylphenyl)urea
CID 108886776
1-butyl-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea
CID 63901957
1-[3-(1-hydroxyethyl)phenyl]-3-(2-propan-2-yloxyethyl)urea
CID 104765102
1-(2,4-difluorophenyl)-3-(3-propan-2-yloxypropyl)urea
CID 46457511
1-butyl-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 17267646
1-(3-chlorophenyl)-3-[3-(1-phenylethoxy)propyl]urea
CID 74541947
3-(carbamoylamino)-N-(3-propan-2-yloxypropyl)benzamide
CID 29209849
4-(2-methylpropanoylamino)-N-(3-propan-2-yloxypropyl)benzamide
CID 7376221
4-(3-methoxypropylcarbamoylamino)-N-phenylbenzamide
CID 52793055
3-(propanoylamino)-N-(3-propan-2-yloxypropyl)benzamide
CID 17309759

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-3-(3-propan-2-yloxypropyl)urea?
The IUPAC name of 1-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-3-(3-propan-2-yloxypropyl)urea (CID 167943081) is 1-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-3-(3-propan-2-yloxypropyl)urea.
What is the SMILES notation for 1-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-3-(3-propan-2-yloxypropyl)urea?
The canonical SMILES for 1-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-3-(3-propan-2-yloxypropyl)urea is CC(C)OCCCNC(=O)Nc1ccc2c(c1)S(=O)(=O)NC2.
What is the InChIKey of 1-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-3-(3-propan-2-yloxypropyl)urea?
The InChIKey is BKOQFUAWAPSVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-10(2)21-7-3-6-15-14(18)17-12-5-4-11-9-16-22(19,20)13(11)8-12/h4-5,8,10,16H,3,6-7,9H2,1-2H3,(H2,15,17,18).
What are the key properties of 1-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-3-(3-propan-2-yloxypropyl)urea?
1-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-3-(3-propan-2-yloxypropyl)urea has a molecular weight of 327.41 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-3-(3-propan-2-yloxypropyl)urea is sourced from PubChem (CID 167943081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).