1-(4-ethylsulfanylbutan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea

C12H24N2O2S — CID 111619080

IUPAC1-(4-ethylsulfanylbutan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
SMILESCCSCCC(C)NC(=O)NCC1(CO)CC1
InChIInChI=1S/C12H24N2O2S/c1-3-17-7-4-10(2)14-11(16)13-8-12(9-15)5-6-12/h10,15H,3-9H2,1-2H3,(H2,13,14,16)
InChIKeyJXAPAAHIYQICDD-UHFFFAOYSA-N
MW260.40 g/mol
LogP1.59
Rot. Bonds8

About 1-(4-ethylsulfanylbutan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea

1-(4-ethylsulfanylbutan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea (PubChem CID 111619080) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is 1-(4-ethylsulfanylbutan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea.

Molecular Properties

Compound Name1-(4-ethylsulfanylbutan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
PubChem CID111619080
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name1-(4-ethylsulfanylbutan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
SMILESCCSCCC(C)NC(=O)NCC1(CO)CC1
InChIInChI=1S/C12H24N2O2S/c1-3-17-7-4-10(2)14-11(16)13-8-12(9-15)5-6-12/h10,15H,3-9H2,1-2H3,(H2,13,14,16)
InChIKeyJXAPAAHIYQICDD-UHFFFAOYSA-N
XLogP1.59
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5,5-dimethylhexan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618934
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(6-methylheptan-2-yl)urea
CID 111618340
1-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-propan-2-ylurea
CID 115362818
(2S)-4-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-hydroxybutanoic acid
CID 114007752
1-(3,3-dimethylbutan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618872
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-methylurea
CID 79461046
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-(2-methylpropyl)urea
CID 111573291
2-(4-ethylsulfanylbutan-2-ylamino)-2-oxoacetic acid
CID 104768118
1-amino-N-(4-ethylsulfanylbutan-2-yl)cyclopentane-1-carboxamide;hydrochloride
CID 119327797
2-[(4-ethylsulfanylbutan-2-ylcarbamoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107474717
N-(4-ethylsulfanylbutan-2-yl)-2-methylpropanamide
CID 115662209
1-(1-cyclohexylethyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111619002

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylsulfanylbutan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The IUPAC name of 1-(4-ethylsulfanylbutan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea (CID 111619080) is 1-(4-ethylsulfanylbutan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea.
What is the SMILES notation for 1-(4-ethylsulfanylbutan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The canonical SMILES for 1-(4-ethylsulfanylbutan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea is CCSCCC(C)NC(=O)NCC1(CO)CC1.
What is the InChIKey of 1-(4-ethylsulfanylbutan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The InChIKey is JXAPAAHIYQICDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-3-17-7-4-10(2)14-11(16)13-8-12(9-15)5-6-12/h10,15H,3-9H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-(4-ethylsulfanylbutan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
1-(4-ethylsulfanylbutan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea has a molecular weight of 260.40 g/mol, XLogP of 1.59, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylsulfanylbutan-2-yl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea is sourced from PubChem (CID 111619080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).