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

C13H20N6S — CID 4866488

IUPAC1-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
SMILESCc1cnn(CCCNC(=S)Nc2cn(C)nc2C)c1
InChIInChI=1S/C13H20N6S/c1-10-7-15-19(8-10)6-4-5-14-13(20)16-12-9-18(3)17-11(12)2/h7-9H,4-6H2,1-3H3,(H2,14,16,20)
InChIKeyBXMMDZHXFFUQKD-UHFFFAOYSA-N
MW292.41 g/mol
LogP1.61
Rot. Bonds5

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

1-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea (PubChem CID 4866488) has the molecular formula C13H20N6S and a molecular weight of 292.41 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
PubChem CID4866488
Molecular FormulaC13H20N6S
Molecular Weight292.41 g/mol
Exact Mass292.15
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
SMILESCc1cnn(CCCNC(=S)Nc2cn(C)nc2C)c1
InChIInChI=1S/C13H20N6S/c1-10-7-15-19(8-10)6-4-5-14-13(20)16-12-9-18(3)17-11(12)2/h7-9H,4-6H2,1-3H3,(H2,14,16,20)
InChIKeyBXMMDZHXFFUQKD-UHFFFAOYSA-N
XLogP1.61
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-(4-methylpyrazol-1-yl)propyl]thiourea?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea (CID 4866488) is 1-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea is Cc1cnn(CCCNC(=S)Nc2cn(C)nc2C)c1.
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea?
The InChIKey is BXMMDZHXFFUQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6S/c1-10-7-15-19(8-10)6-4-5-14-13(20)16-12-9-18(3)17-11(12)2/h7-9H,4-6H2,1-3H3,(H2,14,16,20).
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea?
1-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea has a molecular weight of 292.41 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazol-4-yl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea is sourced from PubChem (CID 4866488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).