1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-[(4-methylthiophen-2-yl)methyl]urea

C15H20N4O3S — CID 136574540

IUPAC1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-[(4-methylthiophen-2-yl)methyl]urea
SMILESCc1csc(CNC(=O)NCC2CCCC23NC(=O)NC3=O)c1
InChIInChI=1S/C15H20N4O3S/c1-9-5-11(23-8-9)7-17-13(21)16-6-10-3-2-4-15(10)12(20)18-14(22)19-15/h5,8,10H,2-4,6-7H2,1H3,(H2,16,17,21)(H2,18,19,20,22)
InChIKeyYYFNULCJOIWGEE-UHFFFAOYSA-N
MW336.42 g/mol
LogP1.23
Rot. Bonds4

About 1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-[(4-methylthiophen-2-yl)methyl]urea

1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-[(4-methylthiophen-2-yl)methyl]urea (PubChem CID 136574540) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-[(4-methylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-[(4-methylthiophen-2-yl)methyl]urea
PubChem CID136574540
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-[(4-methylthiophen-2-yl)methyl]urea
SMILESCc1csc(CNC(=O)NCC2CCCC23NC(=O)NC3=O)c1
InChIInChI=1S/C15H20N4O3S/c1-9-5-11(23-8-9)7-17-13(21)16-6-10-3-2-4-15(10)12(20)18-14(22)19-15/h5,8,10H,2-4,6-7H2,1H3,(H2,16,17,21)(H2,18,19,20,22)
InChIKeyYYFNULCJOIWGEE-UHFFFAOYSA-N
XLogP1.23
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-(furan-2-ylmethyl)urea
CID 86769507
1-[[(5S,9S)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-(3-ethyl-4-methylphenyl)urea
CID 124615846
N-[[(5R,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-1-benzothiophene-5-carboxamide
CID 124884132
N-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-7-methyl-2,3-dihydro-1H-indene-4-carboxamide
CID 128555479
1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-(1-oxo-2,3-dihydroisoindol-4-yl)urea
CID 166404601
tert-butyl N-[[(5S,6R)-2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl]methyl]carbamate
CID 95566495
tert-butyl N-[[(5R,6R)-2,4-dioxo-1,3-diazaspiro[4.5]decan-6-yl]methyl]carbamate
CID 95566497
4-bromo-N-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-1H-indole-2-carboxamide
CID 177251668
(5R,9R)-9-(aminomethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 95566914
tert-butyl 3-[2-[[(5S,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methylamino]-2-oxoethyl]azetidine-1-carboxylate
CID 97071794
4-bromo-N-[[(5R,9R)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl]methyl]-3-methylbenzenesulfonamide
CID 97068152
1-[(3R,4S)-4-hydroxyoxolan-3-yl]-3-[(4-methylthiophen-2-yl)methyl]urea
CID 128687498

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-[(4-methylthiophen-2-yl)methyl]urea?
The IUPAC name of 1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-[(4-methylthiophen-2-yl)methyl]urea (CID 136574540) is 1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-[(4-methylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-[(4-methylthiophen-2-yl)methyl]urea?
The canonical SMILES for 1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-[(4-methylthiophen-2-yl)methyl]urea is Cc1csc(CNC(=O)NCC2CCCC23NC(=O)NC3=O)c1.
What is the InChIKey of 1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-[(4-methylthiophen-2-yl)methyl]urea?
The InChIKey is YYFNULCJOIWGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-9-5-11(23-8-9)7-17-13(21)16-6-10-3-2-4-15(10)12(20)18-14(22)19-15/h5,8,10H,2-4,6-7H2,1H3,(H2,16,17,21)(H2,18,19,20,22).
What are the key properties of 1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-[(4-methylthiophen-2-yl)methyl]urea?
1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-[(4-methylthiophen-2-yl)methyl]urea has a molecular weight of 336.42 g/mol, XLogP of 1.23, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-9-yl)methyl]-3-[(4-methylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 136574540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).