1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(1S)-3-methyl-1-phenylbutyl]urea

C19H27N3O3S2 — CID 36520315

IUPAC1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(1S)-3-methyl-1-phenylbutyl]urea
SMILESCC(C)C[C@H](NC(=O)NCc1ccc(S(=O)(=O)N(C)C)s1)c1ccccc1
InChIInChI=1S/C19H27N3O3S2/c1-14(2)12-17(15-8-6-5-7-9-15)21-19(23)20-13-16-10-11-18(26-16)27(24,25)22(3)4/h5-11,14,17H,12-13H2,1-4H3,(H2,20,21,23)/t17-/m0/s1
InChIKeyIAXHZLUZHGRXLH-KRWDZBQOSA-N
MW409.58 g/mol
LogP3.59
Rot. Bonds8

About 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(1S)-3-methyl-1-phenylbutyl]urea

1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(1S)-3-methyl-1-phenylbutyl]urea (PubChem CID 36520315) has the molecular formula C19H27N3O3S2 and a molecular weight of 409.58 g/mol. Its IUPAC name is 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(1S)-3-methyl-1-phenylbutyl]urea.

Molecular Properties

Compound Name1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(1S)-3-methyl-1-phenylbutyl]urea
PubChem CID36520315
Molecular FormulaC19H27N3O3S2
Molecular Weight409.58 g/mol
Exact Mass409.15
IUPAC Name1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(1S)-3-methyl-1-phenylbutyl]urea
SMILESCC(C)C[C@H](NC(=O)NCc1ccc(S(=O)(=O)N(C)C)s1)c1ccccc1
InChIInChI=1S/C19H27N3O3S2/c1-14(2)12-17(15-8-6-5-7-9-15)21-19(23)20-13-16-10-11-18(26-16)27(24,25)22(3)4/h5-11,14,17H,12-13H2,1-4H3,(H2,20,21,23)/t17-/m0/s1
InChIKeyIAXHZLUZHGRXLH-KRWDZBQOSA-N
XLogP3.59
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-methylurea
CID 47132005
1-[1-(4-chlorophenyl)-2-methylpropyl]-3-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]urea
CID 24612288
1-[[5-(diethylsulfamoyl)thiophen-2-yl]methyl]-3-(2-methyl-1-phenylpropyl)urea
CID 24613018
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-(2-fluorophenyl)urea
CID 17445044
1-(3-methyl-1-phenylbutyl)-3-propylurea
CID 133230839
1-[(1S)-2-hydroxy-1-phenylethyl]-3-[(5-methylthiophen-2-yl)methyl]urea
CID 75448635
N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]thiophene-2-carboxamide
CID 33152535
4-(dimethylsulfamoyl)-N-(3-methyl-1-phenylbutyl)benzamide
CID 46568364
(2S)-N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-(3-methylbutoxy)propanamide
CID 52519602
1-[(5-ethylthiophen-2-yl)methyl]-3-[(1R)-3-hydroxy-1-phenylpropyl]urea
CID 111454522
N-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methoxybenzamide
CID 37017962
5-[[[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl]amino]methyl]-N,N-dimethylthiophene-2-sulfonamide
CID 30088972

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(1S)-3-methyl-1-phenylbutyl]urea?
The IUPAC name of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(1S)-3-methyl-1-phenylbutyl]urea (CID 36520315) is 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(1S)-3-methyl-1-phenylbutyl]urea.
What is the SMILES notation for 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(1S)-3-methyl-1-phenylbutyl]urea?
The canonical SMILES for 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(1S)-3-methyl-1-phenylbutyl]urea is CC(C)C[C@H](NC(=O)NCc1ccc(S(=O)(=O)N(C)C)s1)c1ccccc1.
What is the InChIKey of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(1S)-3-methyl-1-phenylbutyl]urea?
The InChIKey is IAXHZLUZHGRXLH-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27N3O3S2/c1-14(2)12-17(15-8-6-5-7-9-15)21-19(23)20-13-16-10-11-18(26-16)27(24,25)22(3)4/h5-11,14,17H,12-13H2,1-4H3,(H2,20,21,23)/t17-/m0/s1.
What are the key properties of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(1S)-3-methyl-1-phenylbutyl]urea?
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(1S)-3-methyl-1-phenylbutyl]urea has a molecular weight of 409.58 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(1S)-3-methyl-1-phenylbutyl]urea is sourced from PubChem (CID 36520315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).