1-amino-3-[2-(1H-pyrazol-4-yl)ethyl]thiourea

C6H11N5S — CID 127014953

IUPAC1-amino-3-[2-(1H-pyrazol-4-yl)ethyl]thiourea
SMILESNNC(=S)NCCc1cn[nH]c1
InChIInChI=1S/C6H11N5S/c7-11-6(12)8-2-1-5-3-9-10-4-5/h3-4H,1-2,7H2,(H,9,10)(H2,8,11,12)
InChIKeyVTKIXXMSGGXDPY-UHFFFAOYSA-N
MW185.26 g/mol
LogP-0.71
Rot. Bonds3

About 1-amino-3-[2-(1H-pyrazol-4-yl)ethyl]thiourea

1-amino-3-[2-(1H-pyrazol-4-yl)ethyl]thiourea (PubChem CID 127014953) has the molecular formula C6H11N5S and a molecular weight of 185.26 g/mol. Its IUPAC name is 1-amino-3-[2-(1H-pyrazol-4-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-amino-3-[2-(1H-pyrazol-4-yl)ethyl]thiourea
PubChem CID127014953
Molecular FormulaC6H11N5S
Molecular Weight185.26 g/mol
Exact Mass185.07
IUPAC Name1-amino-3-[2-(1H-pyrazol-4-yl)ethyl]thiourea
SMILESNNC(=S)NCCc1cn[nH]c1
InChIInChI=1S/C6H11N5S/c7-11-6(12)8-2-1-5-3-9-10-4-5/h3-4H,1-2,7H2,(H,9,10)(H2,8,11,12)
InChIKeyVTKIXXMSGGXDPY-UHFFFAOYSA-N
XLogP-0.71
TPSA78.76 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.26
LogP ≤ 5-0.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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-amino-3-[2-(1H-pyrazol-4-yl)ethyl]thiourea?
The IUPAC name of 1-amino-3-[2-(1H-pyrazol-4-yl)ethyl]thiourea (CID 127014953) is 1-amino-3-[2-(1H-pyrazol-4-yl)ethyl]thiourea.
What is the SMILES notation for 1-amino-3-[2-(1H-pyrazol-4-yl)ethyl]thiourea?
The canonical SMILES for 1-amino-3-[2-(1H-pyrazol-4-yl)ethyl]thiourea is NNC(=S)NCCc1cn[nH]c1.
What is the InChIKey of 1-amino-3-[2-(1H-pyrazol-4-yl)ethyl]thiourea?
The InChIKey is VTKIXXMSGGXDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N5S/c7-11-6(12)8-2-1-5-3-9-10-4-5/h3-4H,1-2,7H2,(H,9,10)(H2,8,11,12).
What are the key properties of 1-amino-3-[2-(1H-pyrazol-4-yl)ethyl]thiourea?
1-amino-3-[2-(1H-pyrazol-4-yl)ethyl]thiourea has a molecular weight of 185.26 g/mol, XLogP of -0.71, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-(1H-pyrazol-4-yl)ethyl]thiourea is sourced from PubChem (CID 127014953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).