1-(3-methylbutyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea

C20H24N4O3S2 — CID 20972687

IUPAC1-(3-methylbutyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
SMILESCc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)NCCC(C)C)cc3s2)cc1
InChIInChI=1S/C20H24N4O3S2/c1-13(2)10-11-21-19(25)22-15-6-9-17-18(12-15)28-20(23-17)24-29(26,27)16-7-4-14(3)5-8-16/h4-9,12-13H,10-11H2,1-3H3,(H,23,24)(H2,21,22,25)
InChIKeyDNDPNDINLLTDCL-UHFFFAOYSA-N
MW432.57 g/mol
LogP4.57
Rot. Bonds7

About 1-(3-methylbutyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea

1-(3-methylbutyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea (PubChem CID 20972687) has the molecular formula C20H24N4O3S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
PubChem CID20972687
Molecular FormulaC20H24N4O3S2
Molecular Weight432.57 g/mol
Exact Mass432.13
IUPAC Name1-(3-methylbutyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
SMILESCc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)NCCC(C)C)cc3s2)cc1
InChIInChI=1S/C20H24N4O3S2/c1-13(2)10-11-21-19(25)22-15-6-9-17-18(12-15)28-20(23-17)24-29(26,27)16-7-4-14(3)5-8-16/h4-9,12-13H,10-11H2,1-3H3,(H,23,24)(H2,21,22,25)
InChIKeyDNDPNDINLLTDCL-UHFFFAOYSA-N
XLogP4.57
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(3-methylbutyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea with MolForge

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Related Compounds

ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]carbamoylamino]propanoate
CID 46382497
1-(3-methylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382480
1-(2,4-dimethylphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea
CID 46382482
N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-phenylsulfanylacetamide
CID 20930931
N-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-4-methylbenzamide
CID 46291240
1-[2-(benzenesulfonamido)-1,3-benzothiazol-6-yl]-3-(3-chloro-4-methylphenyl)urea
CID 46382550
3,5-dimethoxy-N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]benzamide
CID 46291148
1-[(4-fluorophenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea
CID 20972630
N-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]-2-(trifluoromethyl)benzamide
CID 46291162
1-(2-ethoxyphenyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-5-yl]urea
CID 46382121
1-(2-methyl-1,3-benzothiazol-6-yl)-3-[2-(3-methylbutoxy)ethyl]urea
CID 86856044
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 7254203

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea?
The IUPAC name of 1-(3-methylbutyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea (CID 20972687) is 1-(3-methylbutyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea.
What is the SMILES notation for 1-(3-methylbutyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea?
The canonical SMILES for 1-(3-methylbutyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea is Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)NCCC(C)C)cc3s2)cc1.
What is the InChIKey of 1-(3-methylbutyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea?
The InChIKey is DNDPNDINLLTDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S2/c1-13(2)10-11-21-19(25)22-15-6-9-17-18(12-15)28-20(23-17)24-29(26,27)16-7-4-14(3)5-8-16/h4-9,12-13H,10-11H2,1-3H3,(H,23,24)(H2,21,22,25).
What are the key properties of 1-(3-methylbutyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea?
1-(3-methylbutyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea has a molecular weight of 432.57 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]urea is sourced from PubChem (CID 20972687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).