1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea

C19H29N3O4S — CID 108874622

IUPAC1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
SMILESCc1ccc(C(=O)CCNC(=O)N(CCN(C)C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H29N3O4S/c1-15-4-6-16(7-5-15)18(23)8-10-20-19(24)22(12-11-21(2)3)17-9-13-27(25,26)14-17/h4-7,17H,8-14H2,1-3H3,(H,20,24)
InChIKeyHDWQVCBQBGKKNH-UHFFFAOYSA-N
MW395.53 g/mol
LogP1.33
Rot. Bonds8

About 1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea

1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea (PubChem CID 108874622) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
PubChem CID108874622
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Name1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
SMILESCc1ccc(C(=O)CCNC(=O)N(CCN(C)C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H29N3O4S/c1-15-4-6-16(7-5-15)18(23)8-10-20-19(24)22(12-11-21(2)3)17-9-13-27(25,26)14-17/h4-7,17H,8-14H2,1-3H3,(H,20,24)
InChIKeyHDWQVCBQBGKKNH-UHFFFAOYSA-N
XLogP1.33
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea
CID 108871318
1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[2-(2-fluorophenyl)ethyl]urea
CID 108900078
1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 108899906
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
3-[(3-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)urea
CID 108898708
N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)-N-(3-methylphenyl)oxamide
CID 108515684
1-butyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-pentylurea
CID 97064600
1-(4-bromophenyl)-4-[(1,1-dioxothiolan-3-yl)-methylamino]butan-1-one
CID 43229286
N-(1,1-dioxothiolan-3-yl)-N-[(4-fluorophenyl)methyl]-4-methylbenzamide
CID 18817810
1-(1,1-dioxothiolan-3-yl)-3-[6-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)carbamoyl]amino]hexyl]-1-(2-hydroxyethyl)urea
CID 18801531
4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566638
N-[3-(dimethylamino)propyl]-N-(1,1-dioxothiolan-3-yl)-4-phenoxybenzamide
CID 78819601

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea (CID 108874622) is 1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea is Cc1ccc(C(=O)CCNC(=O)N(CCN(C)C)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea?
The InChIKey is HDWQVCBQBGKKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-15-4-6-16(7-5-15)18(23)8-10-20-19(24)22(12-11-21(2)3)17-9-13-27(25,26)14-17/h4-7,17H,8-14H2,1-3H3,(H,20,24).
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea?
1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea has a molecular weight of 395.53 g/mol, XLogP of 1.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea is sourced from PubChem (CID 108874622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).