1-(1,3-dimethylpyrazol-4-yl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea

C13H19N7OS — CID 4775048

IUPAC1-(1,3-dimethylpyrazol-4-yl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea
SMILESCc1cc(C)n(CC(=O)NNC(=S)Nc2cn(C)nc2C)n1
InChIInChI=1S/C13H19N7OS/c1-8-5-9(2)20(17-8)7-12(21)15-16-13(22)14-11-6-19(4)18-10(11)3/h5-6H,7H2,1-4H3,(H,15,21)(H2,14,16,22)
InChIKeyNQILNOFXXKCRHV-UHFFFAOYSA-N
MW321.41 g/mol
LogP0.56
Rot. Bonds3

About 1-(1,3-dimethylpyrazol-4-yl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea

1-(1,3-dimethylpyrazol-4-yl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea (PubChem CID 4775048) has the molecular formula C13H19N7OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazol-4-yl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea
PubChem CID4775048
Molecular FormulaC13H19N7OS
Molecular Weight321.41 g/mol
Exact Mass321.14
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea
SMILESCc1cc(C)n(CC(=O)NNC(=S)Nc2cn(C)nc2C)n1
InChIInChI=1S/C13H19N7OS/c1-8-5-9(2)20(17-8)7-12(21)15-16-13(22)14-11-6-19(4)18-10(11)3/h5-6H,7H2,1-4H3,(H,15,21)(H2,14,16,22)
InChIKeyNQILNOFXXKCRHV-UHFFFAOYSA-N
XLogP0.56
TPSA88.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea (CID 4775048) is 1-(1,3-dimethylpyrazol-4-yl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea is Cc1cc(C)n(CC(=O)NNC(=S)Nc2cn(C)nc2C)n1.
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea?
The InChIKey is NQILNOFXXKCRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7OS/c1-8-5-9(2)20(17-8)7-12(21)15-16-13(22)14-11-6-19(4)18-10(11)3/h5-6H,7H2,1-4H3,(H,15,21)(H2,14,16,22).
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea?
1-(1,3-dimethylpyrazol-4-yl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea has a molecular weight of 321.41 g/mol, XLogP of 0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazol-4-yl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea is sourced from PubChem (CID 4775048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).