1-tert-butyl-3-(1-hydroxypropan-2-yl)thiourea

C8H18N2OS — CID 23381541

IUPAC1-tert-butyl-3-(1-hydroxypropan-2-yl)thiourea
SMILESCC(CO)NC(=S)NC(C)(C)C
InChIInChI=1S/C8H18N2OS/c1-6(5-11)9-7(12)10-8(2,3)4/h6,11H,5H2,1-4H3,(H2,9,10,12)
InChIKeyPDXKQWAPAXOYPR-UHFFFAOYSA-N
MW190.31 g/mol
LogP0.63
Rot. Bonds2

About 1-tert-butyl-3-(1-hydroxypropan-2-yl)thiourea

1-tert-butyl-3-(1-hydroxypropan-2-yl)thiourea (PubChem CID 23381541) has the molecular formula C8H18N2OS and a molecular weight of 190.31 g/mol. Its IUPAC name is 1-tert-butyl-3-(1-hydroxypropan-2-yl)thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-(1-hydroxypropan-2-yl)thiourea
PubChem CID23381541
Molecular FormulaC8H18N2OS
Molecular Weight190.31 g/mol
Exact Mass190.11
IUPAC Name1-tert-butyl-3-(1-hydroxypropan-2-yl)thiourea
SMILESCC(CO)NC(=S)NC(C)(C)C
InChIInChI=1S/C8H18N2OS/c1-6(5-11)9-7(12)10-8(2,3)4/h6,11H,5H2,1-4H3,(H2,9,10,12)
InChIKeyPDXKQWAPAXOYPR-UHFFFAOYSA-N
XLogP0.63
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-hydroxypropan-2-yl)thiourea?
The IUPAC name of 1-tert-butyl-3-(1-hydroxypropan-2-yl)thiourea (CID 23381541) is 1-tert-butyl-3-(1-hydroxypropan-2-yl)thiourea.
What is the SMILES notation for 1-tert-butyl-3-(1-hydroxypropan-2-yl)thiourea?
The canonical SMILES for 1-tert-butyl-3-(1-hydroxypropan-2-yl)thiourea is CC(CO)NC(=S)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-(1-hydroxypropan-2-yl)thiourea?
The InChIKey is PDXKQWAPAXOYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2OS/c1-6(5-11)9-7(12)10-8(2,3)4/h6,11H,5H2,1-4H3,(H2,9,10,12).
What are the key properties of 1-tert-butyl-3-(1-hydroxypropan-2-yl)thiourea?
1-tert-butyl-3-(1-hydroxypropan-2-yl)thiourea has a molecular weight of 190.31 g/mol, XLogP of 0.63, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(1-hydroxypropan-2-yl)thiourea is sourced from PubChem (CID 23381541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).