1-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]-3-propylthiourea

C14H17N5O4S — CID 8789062

IUPAC1-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]-3-propylthiourea
SMILESCCCNC(=S)NN1C(=O)N[C@@](C)(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C14H17N5O4S/c1-3-8-15-12(24)17-18-11(20)14(2,16-13(18)21)9-4-6-10(7-5-9)19(22)23/h4-7H,3,8H2,1-2H3,(H,16,21)(H2,15,17,24)/t14-/m0/s1
InChIKeyTWUBJSMRYVKENN-AWEZNQCLSA-N
MW351.39 g/mol
LogP1.15
Rot. Bonds5

About 1-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]-3-propylthiourea

1-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]-3-propylthiourea (PubChem CID 8789062) has the molecular formula C14H17N5O4S and a molecular weight of 351.39 g/mol. Its IUPAC name is 1-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]-3-propylthiourea.

Molecular Properties

Compound Name1-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]-3-propylthiourea
PubChem CID8789062
Molecular FormulaC14H17N5O4S
Molecular Weight351.39 g/mol
Exact Mass351.10
IUPAC Name1-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]-3-propylthiourea
SMILESCCCNC(=S)NN1C(=O)N[C@@](C)(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C14H17N5O4S/c1-3-8-15-12(24)17-18-11(20)14(2,16-13(18)21)9-4-6-10(7-5-9)19(22)23/h4-7H,3,8H2,1-2H3,(H,16,21)(H2,15,17,24)/t14-/m0/s1
InChIKeyTWUBJSMRYVKENN-AWEZNQCLSA-N
XLogP1.15
TPSA116.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

1-butyl-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea
CID 8789019
1-(2-fluorophenyl)-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea
CID 8789053
1-[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-propylthiourea
CID 8788971
1-[(1S,2S)-2-methylcyclohexyl]-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea
CID 8789071
1-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-3-propylthiourea
CID 9283101
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-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8766612
1-(4-ethylphenyl)-3-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]thiourea
CID 8679353
N-(cyclohexylmethyl)-2-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7180369
2-(4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-[(4-nitrophenyl)methyl]acetamide
CID 55530375
1-(2-methyl-5-nitrophenyl)-3-propylthiourea
CID 8620233

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]-3-propylthiourea?
The IUPAC name of 1-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]-3-propylthiourea (CID 8789062) is 1-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]-3-propylthiourea.
What is the SMILES notation for 1-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]-3-propylthiourea?
The canonical SMILES for 1-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]-3-propylthiourea is CCCNC(=S)NN1C(=O)N[C@@](C)(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 1-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]-3-propylthiourea?
The InChIKey is TWUBJSMRYVKENN-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H17N5O4S/c1-3-8-15-12(24)17-18-11(20)14(2,16-13(18)21)9-4-6-10(7-5-9)19(22)23/h4-7H,3,8H2,1-2H3,(H,16,21)(H2,15,17,24)/t14-/m0/s1.
What are the key properties of 1-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]-3-propylthiourea?
1-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]-3-propylthiourea has a molecular weight of 351.39 g/mol, XLogP of 1.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]-3-propylthiourea is sourced from PubChem (CID 8789062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).