1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]urea

C17H26N2O3S — CID 95341993

IUPAC1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]urea
SMILESCc1ccccc1[C@H](NC(=O)NC[C@@H]1CCS(=O)(=O)C1)C(C)C
InChIInChI=1S/C17H26N2O3S/c1-12(2)16(15-7-5-4-6-13(15)3)19-17(20)18-10-14-8-9-23(21,22)11-14/h4-7,12,14,16H,8-11H2,1-3H3,(H2,18,19,20)/t14-,16+/m0/s1
InChIKeyODZDRLJPHRDWIG-GOEBONIOSA-N
MW338.47 g/mol
LogP2.43
Rot. Bonds5

About 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]urea

1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]urea (PubChem CID 95341993) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]urea.

Molecular Properties

Compound Name1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]urea
PubChem CID95341993
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]urea
SMILESCc1ccccc1[C@H](NC(=O)NC[C@@H]1CCS(=O)(=O)C1)C(C)C
InChIInChI=1S/C17H26N2O3S/c1-12(2)16(15-7-5-4-6-13(15)3)19-17(20)18-10-14-8-9-23(21,22)11-14/h4-7,12,14,16H,8-11H2,1-3H3,(H2,18,19,20)/t14-,16+/m0/s1
InChIKeyODZDRLJPHRDWIG-GOEBONIOSA-N
XLogP2.43
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylphenyl)acetamide
CID 47156970
1-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea
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1-[(1,1-dioxothiolan-3-yl)methyl]-3-(2-hydroxy-2-phenylethyl)urea
CID 53498206
3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methylurea
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CID 104966175
1-[4-(1-aminoethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 62131297
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CID 102566899
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
CID 97096207
1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47194881
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-methyl-1-(2-methylphenyl)propyl]urea
CID 111506259
1-[(2S)-2,3-dimethylbutyl]-3-[(1,1-dioxothian-4-yl)methyl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]urea?
The IUPAC name of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]urea (CID 95341993) is 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]urea.
What is the SMILES notation for 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]urea?
The canonical SMILES for 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]urea is Cc1ccccc1[C@H](NC(=O)NC[C@@H]1CCS(=O)(=O)C1)C(C)C.
What is the InChIKey of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]urea?
The InChIKey is ODZDRLJPHRDWIG-GOEBONIOSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-12(2)16(15-7-5-4-6-13(15)3)19-17(20)18-10-14-8-9-23(21,22)11-14/h4-7,12,14,16H,8-11H2,1-3H3,(H2,18,19,20)/t14-,16+/m0/s1.
What are the key properties of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]urea?
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]urea has a molecular weight of 338.47 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]urea is sourced from PubChem (CID 95341993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).