1-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)thiourea

C9H16N4S — CID 89227976

IUPAC1-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)thiourea
SMILESCc1cn[nH]c1NC(=S)NC(C)(C)C
InChIInChI=1S/C9H16N4S/c1-6-5-10-13-7(6)11-8(14)12-9(2,3)4/h5H,1-4H3,(H3,10,11,12,13,14)
InChIKeyHFSIJFDZNOCUMU-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.80
Rot. Bonds1

About 1-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)thiourea

1-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)thiourea (PubChem CID 89227976) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 1-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)thiourea
PubChem CID89227976
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name1-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)thiourea
SMILESCc1cn[nH]c1NC(=S)NC(C)(C)C
InChIInChI=1S/C9H16N4S/c1-6-5-10-13-7(6)11-8(14)12-9(2,3)4/h5H,1-4H3,(H3,10,11,12,13,14)
InChIKeyHFSIJFDZNOCUMU-UHFFFAOYSA-N
XLogP1.80
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(4-methyl-1H-pyrazol-5-yl)thiourea?
The IUPAC name of 1-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)thiourea (CID 89227976) is 1-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)thiourea.
What is the SMILES notation for 1-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)thiourea?
The canonical SMILES for 1-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)thiourea is Cc1cn[nH]c1NC(=S)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)thiourea?
The InChIKey is HFSIJFDZNOCUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-6-5-10-13-7(6)11-8(14)12-9(2,3)4/h5H,1-4H3,(H3,10,11,12,13,14).
What are the key properties of 1-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)thiourea?
1-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)thiourea has a molecular weight of 212.32 g/mol, XLogP of 1.80, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)thiourea is sourced from PubChem (CID 89227976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).