1-tert-butyl-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea

C18H25N5OS — CID 9425924

IUPAC1-tert-butyl-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)NNC(=S)NC(C)(C)C
InChIInChI=1S/C18H25N5OS/c1-12-15(11-16(24)20-21-17(25)19-18(3,4)5)13(2)23(22-12)14-9-7-6-8-10-14/h6-10H,11H2,1-5H3,(H,20,24)(H2,19,21,25)
InChIKeyATVCDZRXNRARBT-UHFFFAOYSA-N
MW359.50 g/mol
LogP2.33
Rot. Bonds3

About 1-tert-butyl-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea

1-tert-butyl-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea (PubChem CID 9425924) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is 1-tert-butyl-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea
PubChem CID9425924
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC Name1-tert-butyl-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)NNC(=S)NC(C)(C)C
InChIInChI=1S/C18H25N5OS/c1-12-15(11-16(24)20-21-17(25)19-18(3,4)5)13(2)23(22-12)14-9-7-6-8-10-14/h6-10H,11H2,1-5H3,(H,20,24)(H2,19,21,25)
InChIKeyATVCDZRXNRARBT-UHFFFAOYSA-N
XLogP2.33
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea
CID 9376715
1-tert-butyl-3-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]thiourea
CID 9426041
N'-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]cyclohexanecarbohydrazide
CID 9327240
N'-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2-pyrrol-1-ylbenzohydrazide
CID 9032199
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8959208
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-prop-2-ynylacetamide
CID 46418937
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)acetamide
CID 111436282
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
CID 55934209
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(furan-2-ylmethyl)acetamide
CID 9034424
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 75381923
N-[1-(3,4-difluorophenyl)ethyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 18200432
N-[(4-bromophenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 25106227

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea (CID 9425924) is 1-tert-butyl-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea is Cc1nn(-c2ccccc2)c(C)c1CC(=O)NNC(=S)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea?
The InChIKey is ATVCDZRXNRARBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-12-15(11-16(24)20-21-17(25)19-18(3,4)5)13(2)23(22-12)14-9-7-6-8-10-14/h6-10H,11H2,1-5H3,(H,20,24)(H2,19,21,25).
What are the key properties of 1-tert-butyl-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea?
1-tert-butyl-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea has a molecular weight of 359.50 g/mol, XLogP of 2.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]thiourea is sourced from PubChem (CID 9425924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).