[[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]thiourea

C11H11ClN6OS — CID 127026644

IUPAC[[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]thiourea
SMILESNC(=S)NNC(=O)c1[nH]nc(-c2ccc(Cl)cc2)c1N
InChIInChI=1S/C11H11ClN6OS/c12-6-3-1-5(2-4-6)8-7(13)9(16-15-8)10(19)17-18-11(14)20/h1-4H,13H2,(H,15,16)(H,17,19)(H3,14,18,20)
InChIKeyWXQWYOQAJCTPDJ-UHFFFAOYSA-N
MW310.77 g/mol
LogP0.79
Rot. Bonds2

About [[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]thiourea

[[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]thiourea (PubChem CID 127026644) has the molecular formula C11H11ClN6OS and a molecular weight of 310.77 g/mol. Its IUPAC name is [[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]thiourea.

Molecular Properties

Compound Name[[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]thiourea
PubChem CID127026644
Molecular FormulaC11H11ClN6OS
Molecular Weight310.77 g/mol
Exact Mass310.04
IUPAC Name[[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]thiourea
SMILESNC(=S)NNC(=O)c1[nH]nc(-c2ccc(Cl)cc2)c1N
InChIInChI=1S/C11H11ClN6OS/c12-6-3-1-5(2-4-6)8-7(13)9(16-15-8)10(19)17-18-11(14)20/h1-4H,13H2,(H,15,16)(H,17,19)(H3,14,18,20)
InChIKeyWXQWYOQAJCTPDJ-UHFFFAOYSA-N
XLogP0.79
TPSA121.85 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.77
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 [[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]thiourea?
The IUPAC name of [[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]thiourea (CID 127026644) is [[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]thiourea.
What is the SMILES notation for [[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]thiourea?
The canonical SMILES for [[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]thiourea is NC(=S)NNC(=O)c1[nH]nc(-c2ccc(Cl)cc2)c1N.
What is the InChIKey of [[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]thiourea?
The InChIKey is WXQWYOQAJCTPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN6OS/c12-6-3-1-5(2-4-6)8-7(13)9(16-15-8)10(19)17-18-11(14)20/h1-4H,13H2,(H,15,16)(H,17,19)(H3,14,18,20).
What are the key properties of [[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]thiourea?
[[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]thiourea has a molecular weight of 310.77 g/mol, XLogP of 0.79, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-amino-3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]thiourea is sourced from PubChem (CID 127026644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).