1-(3-methoxypropyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea

C11H19N5O2S — CID 4773511

IUPAC1-(3-methoxypropyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea
SMILESCOCCCNC(=S)NNC(=O)Cn1ccc(C)n1
InChIInChI=1S/C11H19N5O2S/c1-9-4-6-16(15-9)8-10(17)13-14-11(19)12-5-3-7-18-2/h4,6H,3,5,7-8H2,1-2H3,(H,13,17)(H2,12,14,19)
InChIKeyWGAYSIUYDUFSJN-UHFFFAOYSA-N
MW285.37 g/mol
LogP-0.28
Rot. Bonds6

About 1-(3-methoxypropyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea

1-(3-methoxypropyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea (PubChem CID 4773511) has the molecular formula C11H19N5O2S and a molecular weight of 285.37 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea
PubChem CID4773511
Molecular FormulaC11H19N5O2S
Molecular Weight285.37 g/mol
Exact Mass285.13
IUPAC Name1-(3-methoxypropyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea
SMILESCOCCCNC(=S)NNC(=O)Cn1ccc(C)n1
InChIInChI=1S/C11H19N5O2S/c1-9-4-6-16(15-9)8-10(17)13-14-11(19)12-5-3-7-18-2/h4,6H,3,5,7-8H2,1-2H3,(H,13,17)(H2,12,14,19)
InChIKeyWGAYSIUYDUFSJN-UHFFFAOYSA-N
XLogP-0.28
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3-methoxypropyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea (CID 4773511) is 1-(3-methoxypropyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea is COCCCNC(=S)NNC(=O)Cn1ccc(C)n1.
What is the InChIKey of 1-(3-methoxypropyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea?
The InChIKey is WGAYSIUYDUFSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2S/c1-9-4-6-16(15-9)8-10(17)13-14-11(19)12-5-3-7-18-2/h4,6H,3,5,7-8H2,1-2H3,(H,13,17)(H2,12,14,19).
What are the key properties of 1-(3-methoxypropyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea?
1-(3-methoxypropyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea has a molecular weight of 285.37 g/mol, XLogP of -0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea is sourced from PubChem (CID 4773511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).