1-tert-butyl-3-(1-hydroxy-3-pyridin-3-ylpropan-2-yl)thiourea

C13H21N3OS — CID 11425630

IUPAC1-tert-butyl-3-(1-hydroxy-3-pyridin-3-ylpropan-2-yl)thiourea
SMILESCC(C)(C)NC(=S)NC(CO)Cc1cccnc1
InChIInChI=1S/C13H21N3OS/c1-13(2,3)16-12(18)15-11(9-17)7-10-5-4-6-14-8-10/h4-6,8,11,17H,7,9H2,1-3H3,(H2,15,16,18)
InChIKeyCIOPBPAQRVCLMY-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.25
Rot. Bonds4

About 1-tert-butyl-3-(1-hydroxy-3-pyridin-3-ylpropan-2-yl)thiourea

1-tert-butyl-3-(1-hydroxy-3-pyridin-3-ylpropan-2-yl)thiourea (PubChem CID 11425630) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 1-tert-butyl-3-(1-hydroxy-3-pyridin-3-ylpropan-2-yl)thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-(1-hydroxy-3-pyridin-3-ylpropan-2-yl)thiourea
PubChem CID11425630
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name1-tert-butyl-3-(1-hydroxy-3-pyridin-3-ylpropan-2-yl)thiourea
SMILESCC(C)(C)NC(=S)NC(CO)Cc1cccnc1
InChIInChI=1S/C13H21N3OS/c1-13(2,3)16-12(18)15-11(9-17)7-10-5-4-6-14-8-10/h4-6,8,11,17H,7,9H2,1-3H3,(H2,15,16,18)
InChIKeyCIOPBPAQRVCLMY-UHFFFAOYSA-N
XLogP1.25
TPSA57.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.25
H-Bond Donors ≤ 53
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-hydroxy-3-pyridin-3-ylpropan-2-yl)thiourea?
The IUPAC name of 1-tert-butyl-3-(1-hydroxy-3-pyridin-3-ylpropan-2-yl)thiourea (CID 11425630) is 1-tert-butyl-3-(1-hydroxy-3-pyridin-3-ylpropan-2-yl)thiourea.
What is the SMILES notation for 1-tert-butyl-3-(1-hydroxy-3-pyridin-3-ylpropan-2-yl)thiourea?
The canonical SMILES for 1-tert-butyl-3-(1-hydroxy-3-pyridin-3-ylpropan-2-yl)thiourea is CC(C)(C)NC(=S)NC(CO)Cc1cccnc1.
What is the InChIKey of 1-tert-butyl-3-(1-hydroxy-3-pyridin-3-ylpropan-2-yl)thiourea?
The InChIKey is CIOPBPAQRVCLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-13(2,3)16-12(18)15-11(9-17)7-10-5-4-6-14-8-10/h4-6,8,11,17H,7,9H2,1-3H3,(H2,15,16,18).
What are the key properties of 1-tert-butyl-3-(1-hydroxy-3-pyridin-3-ylpropan-2-yl)thiourea?
1-tert-butyl-3-(1-hydroxy-3-pyridin-3-ylpropan-2-yl)thiourea has a molecular weight of 267.40 g/mol, XLogP of 1.25, 4 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-3-pyridin-3-ylpropan-2-yl)thiourea is sourced from PubChem (CID 11425630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).