(3-morpholin-4-ylsulfonylphenyl)methyl N'-(3-methylbutyl)carbamimidothioate

C17H27N3O3S2 — CID 8775921

IUPAC(3-morpholin-4-ylsulfonylphenyl)methyl N'-(3-methylbutyl)carbamimidothioate
SMILESCC(C)CC/N=C(\N)SCc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H27N3O3S2/c1-14(2)6-7-19-17(18)24-13-15-4-3-5-16(12-15)25(21,22)20-8-10-23-11-9-20/h3-5,12,14H,6-11,13H2,1-2H3,(H2,18,19)
InChIKeyZDSBIBKUKKRKOR-UHFFFAOYSA-N
MW385.56 g/mol
LogP2.30
Rot. Bonds7

About (3-morpholin-4-ylsulfonylphenyl)methyl N'-(3-methylbutyl)carbamimidothioate

(3-morpholin-4-ylsulfonylphenyl)methyl N'-(3-methylbutyl)carbamimidothioate (PubChem CID 8775921) has the molecular formula C17H27N3O3S2 and a molecular weight of 385.56 g/mol. Its IUPAC name is (3-morpholin-4-ylsulfonylphenyl)methyl N'-(3-methylbutyl)carbamimidothioate.

Molecular Properties

Compound Name(3-morpholin-4-ylsulfonylphenyl)methyl N'-(3-methylbutyl)carbamimidothioate
PubChem CID8775921
Molecular FormulaC17H27N3O3S2
Molecular Weight385.56 g/mol
Exact Mass385.15
IUPAC Name(3-morpholin-4-ylsulfonylphenyl)methyl N'-(3-methylbutyl)carbamimidothioate
SMILESCC(C)CC/N=C(\N)SCc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C17H27N3O3S2/c1-14(2)6-7-19-17(18)24-13-15-4-3-5-16(12-15)25(21,22)20-8-10-23-11-9-20/h3-5,12,14H,6-11,13H2,1-2H3,(H2,18,19)
InChIKeyZDSBIBKUKKRKOR-UHFFFAOYSA-N
XLogP2.30
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl N'-(3-methylbutyl)carbamimidothioate?
The IUPAC name of (3-morpholin-4-ylsulfonylphenyl)methyl N'-(3-methylbutyl)carbamimidothioate (CID 8775921) is (3-morpholin-4-ylsulfonylphenyl)methyl N'-(3-methylbutyl)carbamimidothioate.
What is the SMILES notation for (3-morpholin-4-ylsulfonylphenyl)methyl N'-(3-methylbutyl)carbamimidothioate?
The canonical SMILES for (3-morpholin-4-ylsulfonylphenyl)methyl N'-(3-methylbutyl)carbamimidothioate is CC(C)CC/N=C(\N)SCc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of (3-morpholin-4-ylsulfonylphenyl)methyl N'-(3-methylbutyl)carbamimidothioate?
The InChIKey is ZDSBIBKUKKRKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S2/c1-14(2)6-7-19-17(18)24-13-15-4-3-5-16(12-15)25(21,22)20-8-10-23-11-9-20/h3-5,12,14H,6-11,13H2,1-2H3,(H2,18,19).
What are the key properties of (3-morpholin-4-ylsulfonylphenyl)methyl N'-(3-methylbutyl)carbamimidothioate?
(3-morpholin-4-ylsulfonylphenyl)methyl N'-(3-methylbutyl)carbamimidothioate has a molecular weight of 385.56 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-morpholin-4-ylsulfonylphenyl)methyl N'-(3-methylbutyl)carbamimidothioate is sourced from PubChem (CID 8775921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).