1-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea

C18H26N5O3S+ — CID 8766612

IUPAC1-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
SMILESC[C@@]1(c2ccccc2)NC(=O)N(NC(=S)NCCC[NH+]2CCOCC2)C1=O
InChIInChI=1S/C18H25N5O3S/c1-18(14-6-3-2-4-7-14)15(24)23(17(25)20-18)21-16(27)19-8-5-9-22-10-12-26-13-11-22/h2-4,6-7H,5,8-13H2,1H3,(H,20,25)(H2,19,21,27)/p+1/t18-/m0/s1
InChIKeyRBAZBSLGFHOJIU-SFHVURJKSA-O
MW392.51 g/mol
LogP-0.86
Rot. Bonds6

About 1-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea

1-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea (PubChem CID 8766612) has the molecular formula C18H26N5O3S+ and a molecular weight of 392.51 g/mol. Its IUPAC name is 1-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
PubChem CID8766612
Molecular FormulaC18H26N5O3S+
Molecular Weight392.51 g/mol
Exact Mass392.18
IUPAC Name1-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
SMILESC[C@@]1(c2ccccc2)NC(=O)N(NC(=S)NCCC[NH+]2CCOCC2)C1=O
InChIInChI=1S/C18H25N5O3S/c1-18(14-6-3-2-4-7-14)15(24)23(17(25)20-18)21-16(27)19-8-5-9-22-10-12-26-13-11-22/h2-4,6-7H,5,8-13H2,1H3,(H,20,25)(H2,19,21,27)/p+1/t18-/m0/s1
InChIKeyRBAZBSLGFHOJIU-SFHVURJKSA-O
XLogP-0.86
TPSA87.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-[3-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]carbamothioylamino]propyl]azanium
CID 2621344
1-butyl-3-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)thiourea
CID 9283078
1-butyl-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea
CID 8789019
1-[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-propylthiourea
CID 8788971
1-(4-ethylphenyl)-3-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]thiourea
CID 8679353
1-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]-3-propylthiourea
CID 8789062
4-benzoyl-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide
CID 8787567
N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)propanamide
CID 47099545
1-(2-methylsulfanylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8628012
1-[(2-hydroxybenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 2109384
N-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-3,3-diphenylpropanamide
CID 84861647
1-[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8788983

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The IUPAC name of 1-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea (CID 8766612) is 1-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The canonical SMILES for 1-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea is C[C@@]1(c2ccccc2)NC(=O)N(NC(=S)NCCC[NH+]2CCOCC2)C1=O.
What is the InChIKey of 1-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The InChIKey is RBAZBSLGFHOJIU-SFHVURJKSA-O. The full InChI is InChI=1S/C18H25N5O3S/c1-18(14-6-3-2-4-7-14)15(24)23(17(25)20-18)21-16(27)19-8-5-9-22-10-12-26-13-11-22/h2-4,6-7H,5,8-13H2,1H3,(H,20,25)(H2,19,21,27)/p+1/t18-/m0/s1.
What are the key properties of 1-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
1-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea has a molecular weight of 392.51 g/mol, XLogP of -0.86, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea is sourced from PubChem (CID 8766612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).