4-[2-[methyl(oxolan-3-yl)amino]ethylsulfonyl]benzenecarbothioamide

C14H20N2O3S2 — CID 82736898

IUPAC4-[2-[methyl(oxolan-3-yl)amino]ethylsulfonyl]benzenecarbothioamide
SMILESCN(CCS(=O)(=O)c1ccc(C(N)=S)cc1)C1CCOC1
InChIInChI=1S/C14H20N2O3S2/c1-16(12-6-8-19-10-12)7-9-21(17,18)13-4-2-11(3-5-13)14(15)20/h2-5,12H,6-10H2,1H3,(H2,15,20)
InChIKeyBBTYHTWVMGILHV-UHFFFAOYSA-N
MW328.46 g/mol
LogP0.82
Rot. Bonds6

About 4-[2-[methyl(oxolan-3-yl)amino]ethylsulfonyl]benzenecarbothioamide

4-[2-[methyl(oxolan-3-yl)amino]ethylsulfonyl]benzenecarbothioamide (PubChem CID 82736898) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 4-[2-[methyl(oxolan-3-yl)amino]ethylsulfonyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-[methyl(oxolan-3-yl)amino]ethylsulfonyl]benzenecarbothioamide
PubChem CID82736898
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name4-[2-[methyl(oxolan-3-yl)amino]ethylsulfonyl]benzenecarbothioamide
SMILESCN(CCS(=O)(=O)c1ccc(C(N)=S)cc1)C1CCOC1
InChIInChI=1S/C14H20N2O3S2/c1-16(12-6-8-19-10-12)7-9-21(17,18)13-4-2-11(3-5-13)14(15)20/h2-5,12H,6-10H2,1H3,(H2,15,20)
InChIKeyBBTYHTWVMGILHV-UHFFFAOYSA-N
XLogP0.82
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl(oxolan-3-yl)amino]ethylsulfonyl]benzenecarbothioamide?
The IUPAC name of 4-[2-[methyl(oxolan-3-yl)amino]ethylsulfonyl]benzenecarbothioamide (CID 82736898) is 4-[2-[methyl(oxolan-3-yl)amino]ethylsulfonyl]benzenecarbothioamide.
What is the SMILES notation for 4-[2-[methyl(oxolan-3-yl)amino]ethylsulfonyl]benzenecarbothioamide?
The canonical SMILES for 4-[2-[methyl(oxolan-3-yl)amino]ethylsulfonyl]benzenecarbothioamide is CN(CCS(=O)(=O)c1ccc(C(N)=S)cc1)C1CCOC1.
What is the InChIKey of 4-[2-[methyl(oxolan-3-yl)amino]ethylsulfonyl]benzenecarbothioamide?
The InChIKey is BBTYHTWVMGILHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-16(12-6-8-19-10-12)7-9-21(17,18)13-4-2-11(3-5-13)14(15)20/h2-5,12H,6-10H2,1H3,(H2,15,20).
What are the key properties of 4-[2-[methyl(oxolan-3-yl)amino]ethylsulfonyl]benzenecarbothioamide?
4-[2-[methyl(oxolan-3-yl)amino]ethylsulfonyl]benzenecarbothioamide has a molecular weight of 328.46 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl(oxolan-3-yl)amino]ethylsulfonyl]benzenecarbothioamide is sourced from PubChem (CID 82736898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).