1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-propan-2-ylpyrazol-4-yl)methyl]urea

C14H22N6OS — CID 46992349

IUPAC1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-propan-2-ylpyrazol-4-yl)methyl]urea
SMILESCC(C)n1cc(CNC(=O)Nc2nnc(C(C)(C)C)s2)cn1
InChIInChI=1S/C14H22N6OS/c1-9(2)20-8-10(7-16-20)6-15-12(21)17-13-19-18-11(22-13)14(3,4)5/h7-9H,6H2,1-5H3,(H2,15,17,19,21)
InChIKeyQLBFIHZLSRJABA-UHFFFAOYSA-N
MW322.44 g/mol
LogP2.93
Rot. Bonds4

About 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-propan-2-ylpyrazol-4-yl)methyl]urea

1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-propan-2-ylpyrazol-4-yl)methyl]urea (PubChem CID 46992349) has the molecular formula C14H22N6OS and a molecular weight of 322.44 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-propan-2-ylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-propan-2-ylpyrazol-4-yl)methyl]urea
PubChem CID46992349
Molecular FormulaC14H22N6OS
Molecular Weight322.44 g/mol
Exact Mass322.16
IUPAC Name1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-propan-2-ylpyrazol-4-yl)methyl]urea
SMILESCC(C)n1cc(CNC(=O)Nc2nnc(C(C)(C)C)s2)cn1
InChIInChI=1S/C14H22N6OS/c1-9(2)20-8-10(7-16-20)6-15-12(21)17-13-19-18-11(22-13)14(3,4)5/h7-9H,6H2,1-5H3,(H2,15,17,19,21)
InChIKeyQLBFIHZLSRJABA-UHFFFAOYSA-N
XLogP2.93
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-propan-2-ylpyrazol-4-yl)methyl]urea with MolForge

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Related Compounds

1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]urea
CID 46986656
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111120613
5-tert-butyl-N-[(1-propylpyrazol-4-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 75483596
(5-tert-butyl-1,3,4-thiadiazol-2-yl)carbamic acid
CID 68796251
2-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methylamino]propan-2-ol
CID 115623040
5-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]-1,3-thiazol-2-amine
CID 104599634
3-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]pentan-3-amine
CID 115630774
(2S)-2-amino-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)propanamide;hydrochloride
CID 119279881
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-ethylbutanamide
CID 1080641
N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-2-amine
CID 61270976
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119705899
1-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(1-propan-2-ylpyrazol-4-yl)urea
CID 118784257

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-propan-2-ylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-propan-2-ylpyrazol-4-yl)methyl]urea (CID 46992349) is 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-propan-2-ylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-propan-2-ylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-propan-2-ylpyrazol-4-yl)methyl]urea is CC(C)n1cc(CNC(=O)Nc2nnc(C(C)(C)C)s2)cn1.
What is the InChIKey of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-propan-2-ylpyrazol-4-yl)methyl]urea?
The InChIKey is QLBFIHZLSRJABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6OS/c1-9(2)20-8-10(7-16-20)6-15-12(21)17-13-19-18-11(22-13)14(3,4)5/h7-9H,6H2,1-5H3,(H2,15,17,19,21).
What are the key properties of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-propan-2-ylpyrazol-4-yl)methyl]urea?
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-propan-2-ylpyrazol-4-yl)methyl]urea has a molecular weight of 322.44 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-propan-2-ylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 46992349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).