ethane;1-(2-methyl-3-oxobutan-2-yl)-3-[2-(5-methylsulfanylpentylamino)ethyl]urea

C18H41N3O2S — CID 142314195

IUPACethane;1-(2-methyl-3-oxobutan-2-yl)-3-[2-(5-methylsulfanylpentylamino)ethyl]urea
SMILESCC.CC.CSCCCCCNCCNC(=O)NC(C)(C)C(C)=O
InChIInChI=1S/C14H29N3O2S.2C2H6/c1-12(18)14(2,3)17-13(19)16-10-9-15-8-6-5-7-11-20-4;2*1-2/h15H,5-11H2,1-4H3,(H2,16,17,19);2*1-2H3
InChIKeyFBERFWFNGMCSJR-UHFFFAOYSA-N
MW363.61 g/mol
LogP3.83
Rot. Bonds11

About ethane;1-(2-methyl-3-oxobutan-2-yl)-3-[2-(5-methylsulfanylpentylamino)ethyl]urea

ethane;1-(2-methyl-3-oxobutan-2-yl)-3-[2-(5-methylsulfanylpentylamino)ethyl]urea (PubChem CID 142314195) has the molecular formula C18H41N3O2S and a molecular weight of 363.61 g/mol. Its IUPAC name is ethane;1-(2-methyl-3-oxobutan-2-yl)-3-[2-(5-methylsulfanylpentylamino)ethyl]urea.

Molecular Properties

Compound Nameethane;1-(2-methyl-3-oxobutan-2-yl)-3-[2-(5-methylsulfanylpentylamino)ethyl]urea
PubChem CID142314195
Molecular FormulaC18H41N3O2S
Molecular Weight363.61 g/mol
Exact Mass363.29
IUPAC Nameethane;1-(2-methyl-3-oxobutan-2-yl)-3-[2-(5-methylsulfanylpentylamino)ethyl]urea
SMILESCC.CC.CSCCCCCNCCNC(=O)NC(C)(C)C(C)=O
InChIInChI=1S/C14H29N3O2S.2C2H6/c1-12(18)14(2,3)17-13(19)16-10-9-15-8-6-5-7-11-20-4;2*1-2/h15H,5-11H2,1-4H3,(H2,16,17,19);2*1-2H3
InChIKeyFBERFWFNGMCSJR-UHFFFAOYSA-N
XLogP3.83
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.61
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-3-(3-methylsulfanylpropyl)urea
CID 115693455
tert-butyl N-[3-(5-methylsulfanylpentylamino)propyl]carbamate
CID 107095523
2-(4-methylsulfanylbutylamino)ethylurea
CID 103088336
4-methyl-4-(5-methylsulfanylpentylcarbamoylamino)pentanoic acid
CID 114128566
N-(4-methylsulfanylbutyl)acetamide
CID 115635829
2-methyl-2-(3-methylsulfanylpropylcarbamoylamino)butanoic acid
CID 79801622
2-[2-[6-(1-iodo-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethylcarbamoylamino]-2-methylpropanamide
CID 88973703
(E)-4-(5-methylsulfanylpentylcarbamoylamino)-4-oxobut-2-enoic acid
CID 114128331
N-(5-methylsulfanylpentyl)propanamide
CID 104920124
tert-butyl 3-(4-methylsulfanylbutylamino)propanoate
CID 103264069
2,3-dimethyl-4-(3-methylsulfanylpropylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76996486
5-[2-[[(2S)-1-hydroxy-3-oxobutan-2-yl]carbamoylamino]ethylamino]-N,N-bis(6-methylsulfanylhexyl)pentanamide
CID 163902793

Frequently Asked Questions

What is the IUPAC name of ethane;1-(2-methyl-3-oxobutan-2-yl)-3-[2-(5-methylsulfanylpentylamino)ethyl]urea?
The IUPAC name of ethane;1-(2-methyl-3-oxobutan-2-yl)-3-[2-(5-methylsulfanylpentylamino)ethyl]urea (CID 142314195) is ethane;1-(2-methyl-3-oxobutan-2-yl)-3-[2-(5-methylsulfanylpentylamino)ethyl]urea.
What is the SMILES notation for ethane;1-(2-methyl-3-oxobutan-2-yl)-3-[2-(5-methylsulfanylpentylamino)ethyl]urea?
The canonical SMILES for ethane;1-(2-methyl-3-oxobutan-2-yl)-3-[2-(5-methylsulfanylpentylamino)ethyl]urea is CC.CC.CSCCCCCNCCNC(=O)NC(C)(C)C(C)=O.
What is the InChIKey of ethane;1-(2-methyl-3-oxobutan-2-yl)-3-[2-(5-methylsulfanylpentylamino)ethyl]urea?
The InChIKey is FBERFWFNGMCSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2S.2C2H6/c1-12(18)14(2,3)17-13(19)16-10-9-15-8-6-5-7-11-20-4;2*1-2/h15H,5-11H2,1-4H3,(H2,16,17,19);2*1-2H3.
What are the key properties of ethane;1-(2-methyl-3-oxobutan-2-yl)-3-[2-(5-methylsulfanylpentylamino)ethyl]urea?
ethane;1-(2-methyl-3-oxobutan-2-yl)-3-[2-(5-methylsulfanylpentylamino)ethyl]urea has a molecular weight of 363.61 g/mol, XLogP of 3.83, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-methyl-3-oxobutan-2-yl)-3-[2-(5-methylsulfanylpentylamino)ethyl]urea is sourced from PubChem (CID 142314195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).