1-methyl-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]-1-(thiolan-2-ylmethyl)urea

C16H25N3O3S2 — CID 167745116

IUPAC1-methyl-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]-1-(thiolan-2-ylmethyl)urea
SMILESCNS(=O)(=O)c1ccc(C(C)NC(=O)N(C)CC2CCCS2)cc1
InChIInChI=1S/C16H25N3O3S2/c1-12(13-6-8-15(9-7-13)24(21,22)17-2)18-16(20)19(3)11-14-5-4-10-23-14/h6-9,12,14,17H,4-5,10-11H2,1-3H3,(H,18,20)
InChIKeyKHGTUMVRJJGQBJ-UHFFFAOYSA-N
MW371.53 g/mol
LogP2.19
Rot. Bonds6

About 1-methyl-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]-1-(thiolan-2-ylmethyl)urea

1-methyl-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]-1-(thiolan-2-ylmethyl)urea (PubChem CID 167745116) has the molecular formula C16H25N3O3S2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 1-methyl-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]-1-(thiolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-methyl-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]-1-(thiolan-2-ylmethyl)urea
PubChem CID167745116
Molecular FormulaC16H25N3O3S2
Molecular Weight371.53 g/mol
Exact Mass371.13
IUPAC Name1-methyl-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]-1-(thiolan-2-ylmethyl)urea
SMILESCNS(=O)(=O)c1ccc(C(C)NC(=O)N(C)CC2CCCS2)cc1
InChIInChI=1S/C16H25N3O3S2/c1-12(13-6-8-15(9-7-13)24(21,22)17-2)18-16(20)19(3)11-14-5-4-10-23-14/h6-9,12,14,17H,4-5,10-11H2,1-3H3,(H,18,20)
InChIKeyKHGTUMVRJJGQBJ-UHFFFAOYSA-N
XLogP2.19
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopropylmethylamino)-N-[1-[4-(methylsulfamoyl)phenyl]ethyl]acetamide
CID 119750150
4-(1-hydroxyethyl)-N-(thiolan-2-ylmethyl)benzenesulfonamide
CID 80585886
3-[1-(4-bromophenyl)ethyl]-1-(cyclohexylmethyl)-1-methylurea
CID 112831842
N-[1-[4-(methylsulfamoyl)phenyl]ethyl]-3-piperidin-4-ylbutanamide;hydrochloride
CID 119750157
(2S)-2-amino-N-[1-[4-(methylsulfamoyl)phenyl]ethyl]propanamide
CID 119304077
N-(cyclopropylmethyl)-N-methyl-4-[1-(methylamino)ethyl]benzenesulfonamide
CID 54884270
1-(4-methylsulfonylphenyl)-N-(thian-2-ylmethyl)ethanamine
CID 80595105
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(methylsulfamoyl)benzamide
CID 51537719
1-amino-N-[1-[4-(methylsulfamoyl)phenyl]ethyl]cyclohexane-1-carboxamide
CID 119304099
3-[(1R)-1-(4-bromophenyl)ethyl]-1-methyl-1-(oxolan-2-ylmethyl)urea
CID 122150742
1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(1-pyridin-4-ylethyl)urea
CID 75483877
1-ethyl-3-[1-(4-fluorophenyl)ethyl]-1-methylurea
CID 115603501

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]-1-(thiolan-2-ylmethyl)urea?
The IUPAC name of 1-methyl-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]-1-(thiolan-2-ylmethyl)urea (CID 167745116) is 1-methyl-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]-1-(thiolan-2-ylmethyl)urea.
What is the SMILES notation for 1-methyl-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]-1-(thiolan-2-ylmethyl)urea?
The canonical SMILES for 1-methyl-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]-1-(thiolan-2-ylmethyl)urea is CNS(=O)(=O)c1ccc(C(C)NC(=O)N(C)CC2CCCS2)cc1.
What is the InChIKey of 1-methyl-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]-1-(thiolan-2-ylmethyl)urea?
The InChIKey is KHGTUMVRJJGQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S2/c1-12(13-6-8-15(9-7-13)24(21,22)17-2)18-16(20)19(3)11-14-5-4-10-23-14/h6-9,12,14,17H,4-5,10-11H2,1-3H3,(H,18,20).
What are the key properties of 1-methyl-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]-1-(thiolan-2-ylmethyl)urea?
1-methyl-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]-1-(thiolan-2-ylmethyl)urea has a molecular weight of 371.53 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-[4-(methylsulfamoyl)phenyl]ethyl]-1-(thiolan-2-ylmethyl)urea is sourced from PubChem (CID 167745116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).