1-(1-methylpyrazol-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea

C12H21N5OS — CID 3279084

IUPAC1-(1-methylpyrazol-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCn1ccc(NC(=S)NCCCN2CCOCC2)n1
InChIInChI=1S/C12H21N5OS/c1-16-6-3-11(15-16)14-12(19)13-4-2-5-17-7-9-18-10-8-17/h3,6H,2,4-5,7-10H2,1H3,(H2,13,14,15,19)
InChIKeyYCIVEACEXUHXPX-UHFFFAOYSA-N
MW283.40 g/mol
LogP0.43
Rot. Bonds5

About 1-(1-methylpyrazol-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea

1-(1-methylpyrazol-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 3279084) has the molecular formula C12H21N5OS and a molecular weight of 283.40 g/mol. Its IUPAC name is 1-(1-methylpyrazol-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(1-methylpyrazol-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID3279084
Molecular FormulaC12H21N5OS
Molecular Weight283.40 g/mol
Exact Mass283.15
IUPAC Name1-(1-methylpyrazol-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCn1ccc(NC(=S)NCCCN2CCOCC2)n1
InChIInChI=1S/C12H21N5OS/c1-16-6-3-11(15-16)14-12(19)13-4-2-5-17-7-9-18-10-8-17/h3,6H,2,4-5,7-10H2,1H3,(H2,13,14,15,19)
InChIKeyYCIVEACEXUHXPX-UHFFFAOYSA-N
XLogP0.43
TPSA54.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.43
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-methylpyrazol-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-(1-methylpyrazol-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea (CID 3279084) is 1-(1-methylpyrazol-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-(1-methylpyrazol-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-(1-methylpyrazol-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea is Cn1ccc(NC(=S)NCCCN2CCOCC2)n1.
What is the InChIKey of 1-(1-methylpyrazol-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is YCIVEACEXUHXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5OS/c1-16-6-3-11(15-16)14-12(19)13-4-2-5-17-7-9-18-10-8-17/h3,6H,2,4-5,7-10H2,1H3,(H2,13,14,15,19).
What are the key properties of 1-(1-methylpyrazol-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea?
1-(1-methylpyrazol-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 283.40 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 3279084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).