1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methoxyethylcarbamothioylamino)thiourea

C16H22N6O2S2 — CID 8654214

IUPAC1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methoxyethylcarbamothioylamino)thiourea
SMILESCOCCNC(=S)NNC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C16H22N6O2S2/c1-11-13(18-16(26)20-19-15(25)17-9-10-24-3)14(23)22(21(11)2)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H2,17,19,25)(H2,18,20,26)
InChIKeyMIXBKAQGJJAAHM-UHFFFAOYSA-N
MW394.53 g/mol
LogP0.80
Rot. Bonds5

About 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methoxyethylcarbamothioylamino)thiourea

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methoxyethylcarbamothioylamino)thiourea (PubChem CID 8654214) has the molecular formula C16H22N6O2S2 and a molecular weight of 394.53 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methoxyethylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methoxyethylcarbamothioylamino)thiourea
PubChem CID8654214
Molecular FormulaC16H22N6O2S2
Molecular Weight394.53 g/mol
Exact Mass394.12
IUPAC Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methoxyethylcarbamothioylamino)thiourea
SMILESCOCCNC(=S)NNC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C16H22N6O2S2/c1-11-13(18-16(26)20-19-15(25)17-9-10-24-3)14(23)22(21(11)2)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H2,17,19,25)(H2,18,20,26)
InChIKeyMIXBKAQGJJAAHM-UHFFFAOYSA-N
XLogP0.80
TPSA84.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methoxyethylcarbamothioylamino)thiourea?
The IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methoxyethylcarbamothioylamino)thiourea (CID 8654214) is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methoxyethylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methoxyethylcarbamothioylamino)thiourea?
The canonical SMILES for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methoxyethylcarbamothioylamino)thiourea is COCCNC(=S)NNC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methoxyethylcarbamothioylamino)thiourea?
The InChIKey is MIXBKAQGJJAAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2S2/c1-11-13(18-16(26)20-19-15(25)17-9-10-24-3)14(23)22(21(11)2)12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H2,17,19,25)(H2,18,20,26).
What are the key properties of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methoxyethylcarbamothioylamino)thiourea?
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methoxyethylcarbamothioylamino)thiourea has a molecular weight of 394.53 g/mol, XLogP of 0.80, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(2-methoxyethylcarbamothioylamino)thiourea is sourced from PubChem (CID 8654214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).