1-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoylamino]-3-(2-phenylethyl)thiourea

C17H23N5O3S — CID 9053941

IUPAC1-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoylamino]-3-(2-phenylethyl)thiourea
SMILESCC1(C)NC(=O)N(CCC(=O)NNC(=S)NCCc2ccccc2)C1=O
InChIInChI=1S/C17H23N5O3S/c1-17(2)14(24)22(16(25)19-17)11-9-13(23)20-21-15(26)18-10-8-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,19,25)(H,20,23)(H2,18,21,26)
InChIKeyJEVGYCINXVYYCS-UHFFFAOYSA-N
MW377.47 g/mol
LogP0.44
Rot. Bonds6

About 1-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoylamino]-3-(2-phenylethyl)thiourea

1-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoylamino]-3-(2-phenylethyl)thiourea (PubChem CID 9053941) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 1-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoylamino]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoylamino]-3-(2-phenylethyl)thiourea
PubChem CID9053941
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name1-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoylamino]-3-(2-phenylethyl)thiourea
SMILESCC1(C)NC(=O)N(CCC(=O)NNC(=S)NCCc2ccccc2)C1=O
InChIInChI=1S/C17H23N5O3S/c1-17(2)14(24)22(16(25)19-17)11-9-13(23)20-21-15(26)18-10-8-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,19,25)(H,20,23)(H2,18,21,26)
InChIKeyJEVGYCINXVYYCS-UHFFFAOYSA-N
XLogP0.44
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 40795155
3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-methylpropanamide
CID 60656567
3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-(1H-pyrrol-3-ylmethyl)propanamide
CID 106385438
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-(2-phenoxyethyl)butanamide
CID 18111139
2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-N-(2-phenylethyl)acetamide
CID 7639817
1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-benzylthiourea
CID 7977710
N-benzyl-3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)propanamide
CID 26465708
3-[2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)ethylamino]propanoic acid
CID 43466330
1-tert-butyl-3-[[2-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetyl]amino]thiourea
CID 9425865
N-[2-(4-chlorophenyl)ethyl]-3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanamide
CID 9453956
N'-[2-(2,5-difluorophenyl)sulfanylacetyl]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanehydrazide
CID 9273561
(2S)-2-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoylamino]propanoic acid
CID 93263187

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoylamino]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoylamino]-3-(2-phenylethyl)thiourea (CID 9053941) is 1-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoylamino]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoylamino]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoylamino]-3-(2-phenylethyl)thiourea is CC1(C)NC(=O)N(CCC(=O)NNC(=S)NCCc2ccccc2)C1=O.
What is the InChIKey of 1-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoylamino]-3-(2-phenylethyl)thiourea?
The InChIKey is JEVGYCINXVYYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-17(2)14(24)22(16(25)19-17)11-9-13(23)20-21-15(26)18-10-8-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,19,25)(H,20,23)(H2,18,21,26).
What are the key properties of 1-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoylamino]-3-(2-phenylethyl)thiourea?
1-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoylamino]-3-(2-phenylethyl)thiourea has a molecular weight of 377.47 g/mol, XLogP of 0.44, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoylamino]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 9053941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).