1-tert-butyl-3-(1-hydroxy-4-thiophen-3-ylbutan-2-yl)thiourea

C13H22N2OS2 — CID 22507210

IUPAC1-tert-butyl-3-(1-hydroxy-4-thiophen-3-ylbutan-2-yl)thiourea
SMILESCC(C)(C)NC(=S)NC(CO)CCc1ccsc1
InChIInChI=1S/C13H22N2OS2/c1-13(2,3)15-12(17)14-11(8-16)5-4-10-6-7-18-9-10/h6-7,9,11,16H,4-5,8H2,1-3H3,(H2,14,15,17)
InChIKeyBUQCJJMXJCHWQM-UHFFFAOYSA-N
MW286.47 g/mol
LogP2.30
Rot. Bonds5

About 1-tert-butyl-3-(1-hydroxy-4-thiophen-3-ylbutan-2-yl)thiourea

1-tert-butyl-3-(1-hydroxy-4-thiophen-3-ylbutan-2-yl)thiourea (PubChem CID 22507210) has the molecular formula C13H22N2OS2 and a molecular weight of 286.47 g/mol. Its IUPAC name is 1-tert-butyl-3-(1-hydroxy-4-thiophen-3-ylbutan-2-yl)thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-(1-hydroxy-4-thiophen-3-ylbutan-2-yl)thiourea
PubChem CID22507210
Molecular FormulaC13H22N2OS2
Molecular Weight286.47 g/mol
Exact Mass286.12
IUPAC Name1-tert-butyl-3-(1-hydroxy-4-thiophen-3-ylbutan-2-yl)thiourea
SMILESCC(C)(C)NC(=S)NC(CO)CCc1ccsc1
InChIInChI=1S/C13H22N2OS2/c1-13(2,3)15-12(17)14-11(8-16)5-4-10-6-7-18-9-10/h6-7,9,11,16H,4-5,8H2,1-3H3,(H2,14,15,17)
InChIKeyBUQCJJMXJCHWQM-UHFFFAOYSA-N
XLogP2.30
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.47
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(thiophen-3-ylmethylamino)propane-1,3-diol
CID 65312761
1-tert-butylsulfanyl-4-thiophen-3-ylbutan-2-ol
CID 65132704
N-[(2R)-1-hydroxybutan-2-yl]-2-thiophen-3-ylacetamide
CID 103920243
(6,6,6-trifluoro-1-thiophen-3-ylhexan-3-yl)hydrazine
CID 105249014
N-[2-(tert-butylamino)-2-oxoethyl]-3-thiophen-3-ylpropanamide
CID 18118510
1,4-di(thiophen-3-yl)butan-2-ylhydrazine
CID 105306843
1-methoxy-N-methyl-4-thiophen-3-ylbutan-2-amine
CID 62319829
3,3-dimethyl-2-(2-thiophen-3-ylethyl)butan-1-amine
CID 83139185
2-(1-thiophen-3-ylpropan-2-ylamino)propane-1,3-diol
CID 115724134
2-(3-thiophen-3-ylpropanoylamino)propanoic acid
CID 115731118
2-methyl-1-(propan-2-ylamino)-4-thiophen-3-ylbutan-2-ol
CID 66038197
N-propyl-1-thiophen-3-ylheptan-3-amine
CID 79411760

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(1-hydroxy-4-thiophen-3-ylbutan-2-yl)thiourea?
The IUPAC name of 1-tert-butyl-3-(1-hydroxy-4-thiophen-3-ylbutan-2-yl)thiourea (CID 22507210) is 1-tert-butyl-3-(1-hydroxy-4-thiophen-3-ylbutan-2-yl)thiourea.
What is the SMILES notation for 1-tert-butyl-3-(1-hydroxy-4-thiophen-3-ylbutan-2-yl)thiourea?
The canonical SMILES for 1-tert-butyl-3-(1-hydroxy-4-thiophen-3-ylbutan-2-yl)thiourea is CC(C)(C)NC(=S)NC(CO)CCc1ccsc1.
What is the InChIKey of 1-tert-butyl-3-(1-hydroxy-4-thiophen-3-ylbutan-2-yl)thiourea?
The InChIKey is BUQCJJMXJCHWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS2/c1-13(2,3)15-12(17)14-11(8-16)5-4-10-6-7-18-9-10/h6-7,9,11,16H,4-5,8H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-tert-butyl-3-(1-hydroxy-4-thiophen-3-ylbutan-2-yl)thiourea?
1-tert-butyl-3-(1-hydroxy-4-thiophen-3-ylbutan-2-yl)thiourea has a molecular weight of 286.47 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(1-hydroxy-4-thiophen-3-ylbutan-2-yl)thiourea is sourced from PubChem (CID 22507210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).