1-tert-butyl-3-(2-hydroxyethyl)thiourea

C7H16N2OS — CID 5363332

IUPAC1-tert-butyl-3-(2-hydroxyethyl)thiourea
SMILESCC(C)(C)NC(=S)NCCO
InChIInChI=1S/C7H16N2OS/c1-7(2,3)9-6(11)8-4-5-10/h10H,4-5H2,1-3H3,(H2,8,9,11)
InChIKeyKFFPAFVZOFUQBW-UHFFFAOYSA-N
MW176.28 g/mol
LogP0.24
Rot. Bonds2

About 1-tert-butyl-3-(2-hydroxyethyl)thiourea

1-tert-butyl-3-(2-hydroxyethyl)thiourea (PubChem CID 5363332) has the molecular formula C7H16N2OS and a molecular weight of 176.28 g/mol. Its IUPAC name is 1-tert-butyl-3-(2-hydroxyethyl)thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-(2-hydroxyethyl)thiourea
PubChem CID5363332
Molecular FormulaC7H16N2OS
Molecular Weight176.28 g/mol
Exact Mass176.10
IUPAC Name1-tert-butyl-3-(2-hydroxyethyl)thiourea
SMILESCC(C)(C)NC(=S)NCCO
InChIInChI=1S/C7H16N2OS/c1-7(2,3)9-6(11)8-4-5-10/h10H,4-5H2,1-3H3,(H2,8,9,11)
InChIKeyKFFPAFVZOFUQBW-UHFFFAOYSA-N
XLogP0.24
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N'-(2-hydroxy-1,1-dimethylethyl)thiourea
CID 2173953
1-(2-Hydroxyethyl)-3-propylthiourea
CID 2824653
1-ethyl-3-[(1R)-1-(hydroxymethyl)propyl]thiourea
CID 72197125
1-[(1R)-1-(hydroxymethyl)propyl]-3-methyl-thiourea
CID 73353379
1-Cyclopropyl-3-(1-hydroxy-2-methylpropan-2-yl)thiourea
CID 2730108
N-methyl-N'-2-hydroxypropylthiourea
CID 4485742
1-(2-Fluoro-2-hydroxyethyl)-3-methylthiourea
CID 164552058
1-Ethyl-3-(2-hydroxyethyl)thiourea
CID 3281145
3-(2-Fluoroethyl)-1-(1-hydroxypropan-2-yl)thiourea
CID 165523468
1-(2-Hydroxyethyl)-3-(2-methylpropyl)thiourea
CID 5061824
1-(Cyclopropylmethyl)-3-(1-hydroxy-2-methylpropan-2-yl)thiourea
CID 23849732
1-(2-Hydroxyethyl)-3-methylthiourea
CID 4485431

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2-hydroxyethyl)thiourea?
The IUPAC name of 1-tert-butyl-3-(2-hydroxyethyl)thiourea (CID 5363332) is 1-tert-butyl-3-(2-hydroxyethyl)thiourea.
What is the SMILES notation for 1-tert-butyl-3-(2-hydroxyethyl)thiourea?
The canonical SMILES for 1-tert-butyl-3-(2-hydroxyethyl)thiourea is CC(C)(C)NC(=S)NCCO.
What is the InChIKey of 1-tert-butyl-3-(2-hydroxyethyl)thiourea?
The InChIKey is KFFPAFVZOFUQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2OS/c1-7(2,3)9-6(11)8-4-5-10/h10H,4-5H2,1-3H3,(H2,8,9,11).
What are the key properties of 1-tert-butyl-3-(2-hydroxyethyl)thiourea?
1-tert-butyl-3-(2-hydroxyethyl)thiourea has a molecular weight of 176.28 g/mol, XLogP of 0.24, 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-(2-hydroxyethyl)thiourea is sourced from PubChem (CID 5363332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).