1-[3-(dimethylamino)propyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methoxyphenyl)urea

C17H27N3O4S — CID 40797086

IUPAC1-[3-(dimethylamino)propyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)N(CCCN(C)C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H27N3O4S/c1-19(2)10-6-11-20(14-9-12-25(22,23)13-14)17(21)18-15-7-4-5-8-16(15)24-3/h4-5,7-8,14H,6,9-13H2,1-3H3,(H,18,21)/t14-/m0/s1
InChIKeyYTUOOUDDFNGRET-AWEZNQCLSA-N
MW369.49 g/mol
LogP1.67
Rot. Bonds7

About 1-[3-(dimethylamino)propyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methoxyphenyl)urea

1-[3-(dimethylamino)propyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methoxyphenyl)urea (PubChem CID 40797086) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methoxyphenyl)urea
PubChem CID40797086
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC Name1-[3-(dimethylamino)propyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)N(CCCN(C)C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H27N3O4S/c1-19(2)10-6-11-20(14-9-12-25(22,23)13-14)17(21)18-15-7-4-5-8-16(15)24-3/h4-5,7-8,14H,6,9-13H2,1-3H3,(H,18,21)/t14-/m0/s1
InChIKeyYTUOOUDDFNGRET-AWEZNQCLSA-N
XLogP1.67
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 108899906
1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)-3-(2-methylphenyl)urea
CID 108894182
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-phenoxybenzamide
CID 78819601
2-bromo-N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 78824875
3-benzyl-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea
CID 108871318
methyl 3-[(1,1-dioxothiolan-3-yl)-[2-(2-methoxyphenyl)acetyl]amino]propanoate
CID 43839716
6-[(1,1-dioxothiolan-3-yl)-ethylamino]-N-(2-methoxyphenyl)pyridine-3-carboxamide
CID 109160129
N-[2-[acetyl-(1,1-dioxothiolan-3-yl)amino]ethyl]-2,6-dimethoxybenzamide
CID 113056040
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-propan-2-yloxyphenyl)propanamide
CID 109026791
[2-[butyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 55318159
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-1H-indole-2-carboxamide
CID 78840941
1-cyclopropyl-1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-methoxyphenyl)urea
CID 60577311

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methoxyphenyl)urea (CID 40797086) is 1-[3-(dimethylamino)propyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)N(CCCN(C)C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methoxyphenyl)urea?
The InChIKey is YTUOOUDDFNGRET-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-19(2)10-6-11-20(14-9-12-25(22,23)13-14)17(21)18-15-7-4-5-8-16(15)24-3/h4-5,7-8,14H,6,9-13H2,1-3H3,(H,18,21)/t14-/m0/s1.
What are the key properties of 1-[3-(dimethylamino)propyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methoxyphenyl)urea?
1-[3-(dimethylamino)propyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methoxyphenyl)urea has a molecular weight of 369.49 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 40797086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).