1-(1,3-dimethylpyrazol-4-yl)-3-[2-(4-methylpyrazol-1-yl)propanoylamino]thiourea

C13H19N7OS — CID 3461296

IUPAC1-(1,3-dimethylpyrazol-4-yl)-3-[2-(4-methylpyrazol-1-yl)propanoylamino]thiourea
SMILESCc1cnn(C(C)C(=O)NNC(=S)Nc2cn(C)nc2C)c1
InChIInChI=1S/C13H19N7OS/c1-8-5-14-20(6-8)10(3)12(21)16-17-13(22)15-11-7-19(4)18-9(11)2/h5-7,10H,1-4H3,(H,16,21)(H2,15,17,22)
InChIKeyVJWHLSMFRUREEO-UHFFFAOYSA-N
MW321.41 g/mol
LogP0.81
Rot. Bonds3

About 1-(1,3-dimethylpyrazol-4-yl)-3-[2-(4-methylpyrazol-1-yl)propanoylamino]thiourea

1-(1,3-dimethylpyrazol-4-yl)-3-[2-(4-methylpyrazol-1-yl)propanoylamino]thiourea (PubChem CID 3461296) 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-(4-methylpyrazol-1-yl)propanoylamino]thiourea.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-3-[2-(4-methylpyrazol-1-yl)propanoylamino]thiourea
PubChem CID3461296
Molecular FormulaC13H19N7OS
Molecular Weight321.41 g/mol
Exact Mass321.14
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-3-[2-(4-methylpyrazol-1-yl)propanoylamino]thiourea
SMILESCc1cnn(C(C)C(=O)NNC(=S)Nc2cn(C)nc2C)c1
InChIInChI=1S/C13H19N7OS/c1-8-5-14-20(6-8)10(3)12(21)16-17-13(22)15-11-7-19(4)18-9(11)2/h5-7,10H,1-4H3,(H,16,21)(H2,15,17,22)
InChIKeyVJWHLSMFRUREEO-UHFFFAOYSA-N
XLogP0.81
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 ≤ 50.81
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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Related Compounds

CID 1231820
CID 1231820
CID 4775098
CID 4775098
CID 4777057
CID 4777057
CID 4777138
CID 4777138
CID 4777356
CID 4777356
CID 45928649
CID 45928649
CID 45928651
CID 45928651
CID 4765254
CID 4765254
CID 4774937
CID 4774937
CID 4775048
CID 4775048
CID 4775232
CID 4775232
CID 4777007
CID 4777007

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-3-[2-(4-methylpyrazol-1-yl)propanoylamino]thiourea?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-3-[2-(4-methylpyrazol-1-yl)propanoylamino]thiourea (CID 3461296) is 1-(1,3-dimethylpyrazol-4-yl)-3-[2-(4-methylpyrazol-1-yl)propanoylamino]thiourea.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-3-[2-(4-methylpyrazol-1-yl)propanoylamino]thiourea?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-3-[2-(4-methylpyrazol-1-yl)propanoylamino]thiourea is Cc1cnn(C(C)C(=O)NNC(=S)Nc2cn(C)nc2C)c1.
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-3-[2-(4-methylpyrazol-1-yl)propanoylamino]thiourea?
The InChIKey is VJWHLSMFRUREEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7OS/c1-8-5-14-20(6-8)10(3)12(21)16-17-13(22)15-11-7-19(4)18-9(11)2/h5-7,10H,1-4H3,(H,16,21)(H2,15,17,22).
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-3-[2-(4-methylpyrazol-1-yl)propanoylamino]thiourea?
1-(1,3-dimethylpyrazol-4-yl)-3-[2-(4-methylpyrazol-1-yl)propanoylamino]thiourea has a molecular weight of 321.41 g/mol, XLogP of 0.81, 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-(4-methylpyrazol-1-yl)propanoylamino]thiourea is sourced from PubChem (CID 3461296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).