1-tert-butyl-3-[[2-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetyl]amino]thiourea

C19H27N5O3S — CID 9425865

IUPAC1-tert-butyl-3-[[2-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetyl]amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)CN1C(=O)N[C@](C)(CCc2ccccc2)C1=O
InChIInChI=1S/C19H27N5O3S/c1-18(2,3)20-16(28)23-22-14(25)12-24-15(26)19(4,21-17(24)27)11-10-13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3,(H,21,27)(H,22,25)(H2,20,23,28)/t19-/m1/s1
InChIKeySFYJPVBWLPWOEU-LJQANCHMSA-N
MW405.52 g/mol
LogP1.22
Rot. Bonds5

About 1-tert-butyl-3-[[2-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetyl]amino]thiourea

1-tert-butyl-3-[[2-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetyl]amino]thiourea (PubChem CID 9425865) has the molecular formula C19H27N5O3S and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-tert-butyl-3-[[2-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[[2-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetyl]amino]thiourea
PubChem CID9425865
Molecular FormulaC19H27N5O3S
Molecular Weight405.52 g/mol
Exact Mass405.18
IUPAC Name1-tert-butyl-3-[[2-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetyl]amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)CN1C(=O)N[C@](C)(CCc2ccccc2)C1=O
InChIInChI=1S/C19H27N5O3S/c1-18(2,3)20-16(28)23-22-14(25)12-24-15(26)19(4,21-17(24)27)11-10-13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3,(H,21,27)(H,22,25)(H2,20,23,28)/t19-/m1/s1
InChIKeySFYJPVBWLPWOEU-LJQANCHMSA-N
XLogP1.22
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.22
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

2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-N-(2-phenylethyl)acetamide
CID 7639817
2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 7639797
2-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 7170984
N-[(4-methoxyphenyl)methyl]-2-[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 2482252
2-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 17474057
(5R)-5-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 7171016
N,N-diethyl-2-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 7170763
2-[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-phenylethyl)acetamide
CID 8507184
N-(2,4-dichlorophenyl)-2-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 2449403
2-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 7170822
N-(2-chloro-4-methylphenyl)-2-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 7170941
N-(3-fluoro-4-methylphenyl)-2-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 16544949

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[2-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetyl]amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[[2-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetyl]amino]thiourea (CID 9425865) is 1-tert-butyl-3-[[2-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetyl]amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[[2-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetyl]amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[[2-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetyl]amino]thiourea is CC(C)(C)NC(=S)NNC(=O)CN1C(=O)N[C@](C)(CCc2ccccc2)C1=O.
What is the InChIKey of 1-tert-butyl-3-[[2-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetyl]amino]thiourea?
The InChIKey is SFYJPVBWLPWOEU-LJQANCHMSA-N. The full InChI is InChI=1S/C19H27N5O3S/c1-18(2,3)20-16(28)23-22-14(25)12-24-15(26)19(4,21-17(24)27)11-10-13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3,(H,21,27)(H,22,25)(H2,20,23,28)/t19-/m1/s1.
What are the key properties of 1-tert-butyl-3-[[2-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetyl]amino]thiourea?
1-tert-butyl-3-[[2-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetyl]amino]thiourea has a molecular weight of 405.52 g/mol, XLogP of 1.22, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[2-[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetyl]amino]thiourea is sourced from PubChem (CID 9425865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).