1-[1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea

C18H23N3O3S2 — CID 166222832

IUPAC1-[1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
SMILESCc1ccc(S(=O)(=O)CC(C)NC(=O)Nc2nc3c(s2)CCCC3)cc1
InChIInChI=1S/C18H23N3O3S2/c1-12-7-9-14(10-8-12)26(23,24)11-13(2)19-17(22)21-18-20-15-5-3-4-6-16(15)25-18/h7-10,13H,3-6,11H2,1-2H3,(H2,19,20,21,22)
InChIKeyFAJVHNCYMVWHRY-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.31
Rot. Bonds5

About 1-[1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea

1-[1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (PubChem CID 166222832) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
PubChem CID166222832
Molecular FormulaC18H23N3O3S2
Molecular Weight393.53 g/mol
Exact Mass393.12
IUPAC Name1-[1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
SMILESCc1ccc(S(=O)(=O)CC(C)NC(=O)Nc2nc3c(s2)CCCC3)cc1
InChIInChI=1S/C18H23N3O3S2/c1-12-7-9-14(10-8-12)26(23,24)11-13(2)19-17(22)21-18-20-15-5-3-4-6-16(15)25-18/h7-10,13H,3-6,11H2,1-2H3,(H2,19,20,21,22)
InChIKeyFAJVHNCYMVWHRY-UHFFFAOYSA-N
XLogP3.31
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 20966617
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pentanamide
CID 112760909
(2S,3R)-3-hydroxy-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)butanoic acid
CID 104966049
3-(benzenesulfonyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 5310254
4-methyl-N-[(2S)-3-methyl-1-oxo-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)butan-2-yl]benzamide
CID 40620562
1-(4-methylphenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 2948520
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea
CID 112825059
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 60572157
1-[1-(1-benzofuran-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 112824641
2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2467163
1-[1-(4-methoxyphenyl)propyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 112824649

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-[1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (CID 166222832) is 1-[1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-[1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-[1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is Cc1ccc(S(=O)(=O)CC(C)NC(=O)Nc2nc3c(s2)CCCC3)cc1.
What is the InChIKey of 1-[1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The InChIKey is FAJVHNCYMVWHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c1-12-7-9-14(10-8-12)26(23,24)11-13(2)19-17(22)21-18-20-15-5-3-4-6-16(15)25-18/h7-10,13H,3-6,11H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 1-[1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
1-[1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea has a molecular weight of 393.53 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)sulfonylpropan-2-yl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 166222832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).