1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-(2-oxoethyl)urea

C12H25N3O2S — CID 143314677

IUPAC1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-(2-oxoethyl)urea
SMILESCCSN(C)CC(NC(=O)NCC=O)C(C)(C)C
InChIInChI=1S/C12H25N3O2S/c1-6-18-15(5)9-10(12(2,3)4)14-11(17)13-7-8-16/h8,10H,6-7,9H2,1-5H3,(H2,13,14,17)
InChIKeySYUAEMLDPLYIFD-UHFFFAOYSA-N
MW275.42 g/mol
LogP1.50
Rot. Bonds7

About 1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-(2-oxoethyl)urea

1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-(2-oxoethyl)urea (PubChem CID 143314677) has the molecular formula C12H25N3O2S and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-(2-oxoethyl)urea.

Molecular Properties

Compound Name1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-(2-oxoethyl)urea
PubChem CID143314677
Molecular FormulaC12H25N3O2S
Molecular Weight275.42 g/mol
Exact Mass275.17
IUPAC Name1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-(2-oxoethyl)urea
SMILESCCSN(C)CC(NC(=O)NCC=O)C(C)(C)C
InChIInChI=1S/C12H25N3O2S/c1-6-18-15(5)9-10(12(2,3)4)14-11(17)13-7-8-16/h8,10H,6-7,9H2,1-5H3,(H2,13,14,17)
InChIKeySYUAEMLDPLYIFD-UHFFFAOYSA-N
XLogP1.50
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-(2-oxoethyl)urea?
The IUPAC name of 1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-(2-oxoethyl)urea (CID 143314677) is 1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-(2-oxoethyl)urea.
What is the SMILES notation for 1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-(2-oxoethyl)urea?
The canonical SMILES for 1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-(2-oxoethyl)urea is CCSN(C)CC(NC(=O)NCC=O)C(C)(C)C.
What is the InChIKey of 1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-(2-oxoethyl)urea?
The InChIKey is SYUAEMLDPLYIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S/c1-6-18-15(5)9-10(12(2,3)4)14-11(17)13-7-8-16/h8,10H,6-7,9H2,1-5H3,(H2,13,14,17).
What are the key properties of 1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-(2-oxoethyl)urea?
1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-(2-oxoethyl)urea has a molecular weight of 275.42 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[ethylsulfanyl(methyl)amino]-3,3-dimethylbutan-2-yl]-3-(2-oxoethyl)urea is sourced from PubChem (CID 143314677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).