1-butyl-3-(1-hydroxy-2-methylpropan-2-yl)thiourea

C9H20N2OS — CID 2173953

IUPAC1-butyl-3-(1-hydroxy-2-methylpropan-2-yl)thiourea
SMILESCCCCNC(=S)NC(C)(C)CO
InChIInChI=1S/C9H20N2OS/c1-4-5-6-10-8(13)11-9(2,3)7-12/h12H,4-7H2,1-3H3,(H2,10,11,13)
InChIKeySDYBZGLCOUZVFM-UHFFFAOYSA-N
MW204.34 g/mol
LogP1.02
Rot. Bonds5

About 1-butyl-3-(1-hydroxy-2-methylpropan-2-yl)thiourea

1-butyl-3-(1-hydroxy-2-methylpropan-2-yl)thiourea (PubChem CID 2173953) has the molecular formula C9H20N2OS and a molecular weight of 204.34 g/mol. Its IUPAC name is 1-butyl-3-(1-hydroxy-2-methylpropan-2-yl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(1-hydroxy-2-methylpropan-2-yl)thiourea
PubChem CID2173953
Molecular FormulaC9H20N2OS
Molecular Weight204.34 g/mol
Exact Mass204.13
IUPAC Name1-butyl-3-(1-hydroxy-2-methylpropan-2-yl)thiourea
SMILESCCCCNC(=S)NC(C)(C)CO
InChIInChI=1S/C9H20N2OS/c1-4-5-6-10-8(13)11-9(2,3)7-12/h12H,4-7H2,1-3H3,(H2,10,11,13)
InChIKeySDYBZGLCOUZVFM-UHFFFAOYSA-N
XLogP1.02
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1-hydroxy-2-methylpropan-2-yl)thiourea?
The IUPAC name of 1-butyl-3-(1-hydroxy-2-methylpropan-2-yl)thiourea (CID 2173953) is 1-butyl-3-(1-hydroxy-2-methylpropan-2-yl)thiourea.
What is the SMILES notation for 1-butyl-3-(1-hydroxy-2-methylpropan-2-yl)thiourea?
The canonical SMILES for 1-butyl-3-(1-hydroxy-2-methylpropan-2-yl)thiourea is CCCCNC(=S)NC(C)(C)CO.
What is the InChIKey of 1-butyl-3-(1-hydroxy-2-methylpropan-2-yl)thiourea?
The InChIKey is SDYBZGLCOUZVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2OS/c1-4-5-6-10-8(13)11-9(2,3)7-12/h12H,4-7H2,1-3H3,(H2,10,11,13).
What are the key properties of 1-butyl-3-(1-hydroxy-2-methylpropan-2-yl)thiourea?
1-butyl-3-(1-hydroxy-2-methylpropan-2-yl)thiourea has a molecular weight of 204.34 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1-hydroxy-2-methylpropan-2-yl)thiourea is sourced from PubChem (CID 2173953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).