1-butyl-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea

C15H19N5O4S — CID 8789019

IUPAC1-butyl-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea
SMILESCCCCNC(=S)NN1C(=O)N[C@](C)(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C15H19N5O4S/c1-3-4-9-16-13(25)18-19-12(21)15(2,17-14(19)22)10-5-7-11(8-6-10)20(23)24/h5-8H,3-4,9H2,1-2H3,(H,17,22)(H2,16,18,25)/t15-/m1/s1
InChIKeyQEXAXJTVZICITO-OAHLLOKOSA-N
MW365.42 g/mol
LogP1.54
Rot. Bonds6

About 1-butyl-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea

1-butyl-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea (PubChem CID 8789019) has the molecular formula C15H19N5O4S and a molecular weight of 365.42 g/mol. Its IUPAC name is 1-butyl-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea
PubChem CID8789019
Molecular FormulaC15H19N5O4S
Molecular Weight365.42 g/mol
Exact Mass365.12
IUPAC Name1-butyl-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea
SMILESCCCCNC(=S)NN1C(=O)N[C@](C)(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C15H19N5O4S/c1-3-4-9-16-13(25)18-19-12(21)15(2,17-14(19)22)10-5-7-11(8-6-10)20(23)24/h5-8H,3-4,9H2,1-2H3,(H,17,22)(H2,16,18,25)/t15-/m1/s1
InChIKeyQEXAXJTVZICITO-OAHLLOKOSA-N
XLogP1.54
TPSA116.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.42
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]-3-propylthiourea
CID 8789062
1-(2-fluorophenyl)-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea
CID 8789053
1-butyl-3-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)thiourea
CID 9283078
dimethyl-[3-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]carbamothioylamino]propyl]azanium
CID 2621344
1-[(1S,2S)-2-methylcyclohexyl]-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea
CID 8789071
1-[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-propylthiourea
CID 8788971
2-[(butylcarbamothioylamino)methyl]-4-nitrophenolate
CID 8675667
1-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8766612
1-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)-3-propylthiourea
CID 9283101
1-butyl-3-(2-methyl-5-nitrophenyl)thiourea
CID 2346110
N-[(2R)-3-methylbutan-2-yl]-2-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7180175
N-(cyclohexylmethyl)-2-[(4S)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 7180369

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea?
The IUPAC name of 1-butyl-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea (CID 8789019) is 1-butyl-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea.
What is the SMILES notation for 1-butyl-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea?
The canonical SMILES for 1-butyl-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea is CCCCNC(=S)NN1C(=O)N[C@](C)(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 1-butyl-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea?
The InChIKey is QEXAXJTVZICITO-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H19N5O4S/c1-3-4-9-16-13(25)18-19-12(21)15(2,17-14(19)22)10-5-7-11(8-6-10)20(23)24/h5-8H,3-4,9H2,1-2H3,(H,17,22)(H2,16,18,25)/t15-/m1/s1.
What are the key properties of 1-butyl-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea?
1-butyl-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea has a molecular weight of 365.42 g/mol, XLogP of 1.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(4R)-4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]thiourea is sourced from PubChem (CID 8789019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).