1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea

C11H21N3O3S — CID 43828128

IUPAC1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea
SMILESNCCCCCCNC(=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C11H21N3O3S/c12-6-3-1-2-4-7-13-11(15)14-10-5-8-18(16,17)9-10/h5,8,10H,1-4,6-7,9,12H2,(H2,13,14,15)
InChIKeyJPCSHLFCYSTHQG-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.12
Rot. Bonds7

About 1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea

1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea (PubChem CID 43828128) has the molecular formula C11H21N3O3S and a molecular weight of 275.37 g/mol. Its IUPAC name is 1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea.

Molecular Properties

Compound Name1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea
PubChem CID43828128
Molecular FormulaC11H21N3O3S
Molecular Weight275.37 g/mol
Exact Mass275.13
IUPAC Name1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea
SMILESNCCCCCCNC(=O)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C11H21N3O3S/c12-6-3-1-2-4-7-13-11(15)14-10-5-8-18(16,17)9-10/h5,8,10H,1-4,6-7,9,12H2,(H2,13,14,15)
InChIKeyJPCSHLFCYSTHQG-UHFFFAOYSA-N
XLogP0.12
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.12
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-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)thiourea
CID 43828131
1-butyl-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea
CID 43828062
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-propylurea
CID 102551532
2-[(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamoylamino]-2-methylbutanoic acid
CID 79801707
2-[2-(aminomethyl)phenyl]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetamide
CID 81322778
N-(6-aminohexyl)-2-iodoacetamide
CID 129106348
N-(2-fluoroethyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
CID 80693750
5-amino-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)hexanamide
CID 82852448
1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea
CID 101384576
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[6-[[(3R)-1,1-dioxothiolan-3-yl]carbamoylamino]hexyl]urea
CID 51522467
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(2-methylpropyl)thiourea
CID 43828485
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-prop-2-enylthiourea
CID 3640731

Frequently Asked Questions

What is the IUPAC name of 1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea?
The IUPAC name of 1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea (CID 43828128) is 1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea.
What is the SMILES notation for 1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea?
The canonical SMILES for 1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea is NCCCCCCNC(=O)NC1C=CS(=O)(=O)C1.
What is the InChIKey of 1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea?
The InChIKey is JPCSHLFCYSTHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O3S/c12-6-3-1-2-4-7-13-11(15)14-10-5-8-18(16,17)9-10/h5,8,10H,1-4,6-7,9,12H2,(H2,13,14,15).
What are the key properties of 1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea?
1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea has a molecular weight of 275.37 g/mol, XLogP of 0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-aminohexyl)-3-(1,1-dioxo-2,3-dihydrothiophen-3-yl)urea is sourced from PubChem (CID 43828128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).