1-[(2-hydroxy-2-methylpropanoyl)amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C10H19N3O3S — CID 40645880

IUPAC1-[(2-hydroxy-2-methylpropanoyl)amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCC(C)(O)C(=O)NNC(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C10H19N3O3S/c1-10(2,15)8(14)12-13-9(17)11-6-7-4-3-5-16-7/h7,15H,3-6H2,1-2H3,(H,12,14)(H2,11,13,17)/t7-/m0/s1
InChIKeyZFJDTNCYNGODJO-ZETCQYMHSA-N
MW261.35 g/mol
LogP-0.57
Rot. Bonds3

About 1-[(2-hydroxy-2-methylpropanoyl)amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(2-hydroxy-2-methylpropanoyl)amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 40645880) has the molecular formula C10H19N3O3S and a molecular weight of 261.35 g/mol. Its IUPAC name is 1-[(2-hydroxy-2-methylpropanoyl)amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(2-hydroxy-2-methylpropanoyl)amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID40645880
Molecular FormulaC10H19N3O3S
Molecular Weight261.35 g/mol
Exact Mass261.11
IUPAC Name1-[(2-hydroxy-2-methylpropanoyl)amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCC(C)(O)C(=O)NNC(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C10H19N3O3S/c1-10(2,15)8(14)12-13-9(17)11-6-7-4-3-5-16-7/h7,15H,3-6H2,1-2H3,(H,12,14)(H2,11,13,17)/t7-/m0/s1
InChIKeyZFJDTNCYNGODJO-ZETCQYMHSA-N
XLogP-0.57
TPSA82.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate
CID 17373236
1-[[(3R)-3-hydroxybutanoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 27459483
1-[[(3R)-3-hydroxybutanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 27459491
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-(3-cyclohexylpropanoylamino)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40632908
1-[[2-(4-chloro-3-methylphenoxy)-2-methylpropanoyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 4510935
1-(decanoylamino)-3-(oxolan-2-ylmethyl)thiourea
CID 17373451
2-bromo-2-methyl-N-(oxolan-2-ylmethyl)propanamide
CID 82108842
1-[[2-(4-methylanilino)acetyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8617768
2-methyl-N-(oxolan-2-ylmethylcarbamothioyl)propanamide
CID 19176066
2-carbamothioyl-2-methyl-N-(oxolan-2-ylmethyl)butanamide
CID 114291851
4-tert-butyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
CID 2947452

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-2-methylpropanoyl)amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(2-hydroxy-2-methylpropanoyl)amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 40645880) is 1-[(2-hydroxy-2-methylpropanoyl)amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(2-hydroxy-2-methylpropanoyl)amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(2-hydroxy-2-methylpropanoyl)amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is CC(C)(O)C(=O)NNC(=S)NC[C@@H]1CCCO1.
What is the InChIKey of 1-[(2-hydroxy-2-methylpropanoyl)amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is ZFJDTNCYNGODJO-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H19N3O3S/c1-10(2,15)8(14)12-13-9(17)11-6-7-4-3-5-16-7/h7,15H,3-6H2,1-2H3,(H,12,14)(H2,11,13,17)/t7-/m0/s1.
What are the key properties of 1-[(2-hydroxy-2-methylpropanoyl)amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(2-hydroxy-2-methylpropanoyl)amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 261.35 g/mol, XLogP of -0.57, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-2-methylpropanoyl)amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 40645880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).