S-[3-(chloromethylsulfonyl)-1,1,1-trifluoropropan-2-yl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate

C16H22ClF3N2O3S2 — CID 142101897

IUPACS-[3-(chloromethylsulfonyl)-1,1,1-trifluoropropan-2-yl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate
SMILESCCN(CC)c1ccc(NC(=O)SC(CS(=O)(=O)CCl)C(F)(F)F)c(C)c1
InChIInChI=1S/C16H22ClF3N2O3S2/c1-4-22(5-2)12-6-7-13(11(3)8-12)21-15(23)26-14(16(18,19)20)9-27(24,25)10-17/h6-8,14H,4-5,9-10H2,1-3H3,(H,21,23)
InChIKeyJITFPFXUPMIUAB-UHFFFAOYSA-N
MW446.94 g/mol
LogP4.65
Rot. Bonds8

About S-[3-(chloromethylsulfonyl)-1,1,1-trifluoropropan-2-yl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate

S-[3-(chloromethylsulfonyl)-1,1,1-trifluoropropan-2-yl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate (PubChem CID 142101897) has the molecular formula C16H22ClF3N2O3S2 and a molecular weight of 446.94 g/mol. Its IUPAC name is S-[3-(chloromethylsulfonyl)-1,1,1-trifluoropropan-2-yl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate.

Molecular Properties

Compound NameS-[3-(chloromethylsulfonyl)-1,1,1-trifluoropropan-2-yl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate
PubChem CID142101897
Molecular FormulaC16H22ClF3N2O3S2
Molecular Weight446.94 g/mol
Exact Mass446.07
IUPAC NameS-[3-(chloromethylsulfonyl)-1,1,1-trifluoropropan-2-yl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate
SMILESCCN(CC)c1ccc(NC(=O)SC(CS(=O)(=O)CCl)C(F)(F)F)c(C)c1
InChIInChI=1S/C16H22ClF3N2O3S2/c1-4-22(5-2)12-6-7-13(11(3)8-12)21-15(23)26-14(16(18,19)20)9-27(24,25)10-17/h6-8,14H,4-5,9-10H2,1-3H3,(H,21,23)
InChIKeyJITFPFXUPMIUAB-UHFFFAOYSA-N
XLogP4.65
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.94
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[2-(chloromethylsulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22955870
1-[2-(chloromethylsulfonyl)-1-(4-chlorophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea
CID 142102028
[3-[[2-[[4-(diethylamino)-2-methylphenyl]carbamoyloxy]-3,3,3-trifluoropropyl]sulfonylmethylsulfonyl]-1,1,1-trifluoropropan-2-yl] 2-[4-(diethylamino)-2-methylphenyl]acetate
CID 22085974
N-[4-(diethylamino)-2-methylphenyl]-N'-ethyl-N'-phenyloxamide
CID 108518693
methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982
N-[4-(diethylamino)-2-methylphenyl]butanamide
CID 837078
1-[4-(diethylamino)-2-methylphenyl]-3-phenylurea
CID 46859691
N'-(4-chloro-2-methylphenyl)-N-[4-(diethylamino)-2-methylphenyl]propanediamide
CID 108955230
(2S)-2-amino-N-[4-(diethylamino)-2-methylphenyl]-3-methylbutanamide
CID 22690785
3-[[4-(diethylamino)-2-methylphenyl]sulfamoyl]benzoic acid
CID 25043576
N-[4-(diethylamino)-2-methylphenyl]-N',N'-diethylpropanediamide
CID 108951161
[2-(benzenesulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22086014

Frequently Asked Questions

What is the IUPAC name of S-[3-(chloromethylsulfonyl)-1,1,1-trifluoropropan-2-yl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate?
The IUPAC name of S-[3-(chloromethylsulfonyl)-1,1,1-trifluoropropan-2-yl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate (CID 142101897) is S-[3-(chloromethylsulfonyl)-1,1,1-trifluoropropan-2-yl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate.
What is the SMILES notation for S-[3-(chloromethylsulfonyl)-1,1,1-trifluoropropan-2-yl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate?
The canonical SMILES for S-[3-(chloromethylsulfonyl)-1,1,1-trifluoropropan-2-yl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate is CCN(CC)c1ccc(NC(=O)SC(CS(=O)(=O)CCl)C(F)(F)F)c(C)c1.
What is the InChIKey of S-[3-(chloromethylsulfonyl)-1,1,1-trifluoropropan-2-yl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate?
The InChIKey is JITFPFXUPMIUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClF3N2O3S2/c1-4-22(5-2)12-6-7-13(11(3)8-12)21-15(23)26-14(16(18,19)20)9-27(24,25)10-17/h6-8,14H,4-5,9-10H2,1-3H3,(H,21,23).
What are the key properties of S-[3-(chloromethylsulfonyl)-1,1,1-trifluoropropan-2-yl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate?
S-[3-(chloromethylsulfonyl)-1,1,1-trifluoropropan-2-yl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate has a molecular weight of 446.94 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(chloromethylsulfonyl)-1,1,1-trifluoropropan-2-yl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate is sourced from PubChem (CID 142101897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).