1-tert-butyl-3-(1,3-dihydroxypropan-2-yl)thiourea

C8H18N2O2S — CID 22747881

IUPAC1-tert-butyl-3-(1,3-dihydroxypropan-2-yl)thiourea
SMILESCC(C)(C)NC(=S)NC(CO)CO
InChIInChI=1S/C8H18N2O2S/c1-8(2,3)10-7(13)9-6(4-11)5-12/h6,11-12H,4-5H2,1-3H3,(H2,9,10,13)
InChIKeyRLLDKACCWZAWIY-UHFFFAOYSA-N
MW206.31 g/mol
LogP-0.40
Rot. Bonds3

About 1-tert-butyl-3-(1,3-dihydroxypropan-2-yl)thiourea

1-tert-butyl-3-(1,3-dihydroxypropan-2-yl)thiourea (PubChem CID 22747881) has the molecular formula C8H18N2O2S and a molecular weight of 206.31 g/mol. Its IUPAC name is 1-tert-butyl-3-(1,3-dihydroxypropan-2-yl)thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-(1,3-dihydroxypropan-2-yl)thiourea
PubChem CID22747881
Molecular FormulaC8H18N2O2S
Molecular Weight206.31 g/mol
Exact Mass206.11
IUPAC Name1-tert-butyl-3-(1,3-dihydroxypropan-2-yl)thiourea
SMILESCC(C)(C)NC(=S)NC(CO)CO
InChIInChI=1S/C8H18N2O2S/c1-8(2,3)10-7(13)9-6(4-11)5-12/h6,11-12H,4-5H2,1-3H3,(H2,9,10,13)
InChIKeyRLLDKACCWZAWIY-UHFFFAOYSA-N
XLogP-0.40
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(1,3-dihydroxypropan-2-yl)thiourea?
The IUPAC name of 1-tert-butyl-3-(1,3-dihydroxypropan-2-yl)thiourea (CID 22747881) is 1-tert-butyl-3-(1,3-dihydroxypropan-2-yl)thiourea.
What is the SMILES notation for 1-tert-butyl-3-(1,3-dihydroxypropan-2-yl)thiourea?
The canonical SMILES for 1-tert-butyl-3-(1,3-dihydroxypropan-2-yl)thiourea is CC(C)(C)NC(=S)NC(CO)CO.
What is the InChIKey of 1-tert-butyl-3-(1,3-dihydroxypropan-2-yl)thiourea?
The InChIKey is RLLDKACCWZAWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2S/c1-8(2,3)10-7(13)9-6(4-11)5-12/h6,11-12H,4-5H2,1-3H3,(H2,9,10,13).
What are the key properties of 1-tert-butyl-3-(1,3-dihydroxypropan-2-yl)thiourea?
1-tert-butyl-3-(1,3-dihydroxypropan-2-yl)thiourea has a molecular weight of 206.31 g/mol, XLogP of -0.40, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(1,3-dihydroxypropan-2-yl)thiourea is sourced from PubChem (CID 22747881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).