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

C9H20N2O2S — CID 59877944

IUPAC1-tert-butyl-3-(1,3-dihydroxybutan-2-yl)thiourea
SMILESCC(O)C(CO)NC(=S)NC(C)(C)C
InChIInChI=1S/C9H20N2O2S/c1-6(13)7(5-12)10-8(14)11-9(2,3)4/h6-7,12-13H,5H2,1-4H3,(H2,10,11,14)
InChIKeySFNMJQKPEABOPG-UHFFFAOYSA-N
MW220.34 g/mol
LogP-0.01
Rot. Bonds3

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

1-tert-butyl-3-(1,3-dihydroxybutan-2-yl)thiourea (PubChem CID 59877944) has the molecular formula C9H20N2O2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 1-tert-butyl-3-(1,3-dihydroxybutan-2-yl)thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-(1,3-dihydroxybutan-2-yl)thiourea
PubChem CID59877944
Molecular FormulaC9H20N2O2S
Molecular Weight220.34 g/mol
Exact Mass220.12
IUPAC Name1-tert-butyl-3-(1,3-dihydroxybutan-2-yl)thiourea
SMILESCC(O)C(CO)NC(=S)NC(C)(C)C
InChIInChI=1S/C9H20N2O2S/c1-6(13)7(5-12)10-8(14)11-9(2,3)4/h6-7,12-13H,5H2,1-4H3,(H2,10,11,14)
InChIKeySFNMJQKPEABOPG-UHFFFAOYSA-N
XLogP-0.01
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 5-0.01
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-dihydroxybutan-2-yl)thiourea?
The IUPAC name of 1-tert-butyl-3-(1,3-dihydroxybutan-2-yl)thiourea (CID 59877944) is 1-tert-butyl-3-(1,3-dihydroxybutan-2-yl)thiourea.
What is the SMILES notation for 1-tert-butyl-3-(1,3-dihydroxybutan-2-yl)thiourea?
The canonical SMILES for 1-tert-butyl-3-(1,3-dihydroxybutan-2-yl)thiourea is CC(O)C(CO)NC(=S)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-(1,3-dihydroxybutan-2-yl)thiourea?
The InChIKey is SFNMJQKPEABOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2S/c1-6(13)7(5-12)10-8(14)11-9(2,3)4/h6-7,12-13H,5H2,1-4H3,(H2,10,11,14).
What are the key properties of 1-tert-butyl-3-(1,3-dihydroxybutan-2-yl)thiourea?
1-tert-butyl-3-(1,3-dihydroxybutan-2-yl)thiourea has a molecular weight of 220.34 g/mol, XLogP of -0.01, 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-dihydroxybutan-2-yl)thiourea is sourced from PubChem (CID 59877944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).