[(Z)-(1-methylpyrazol-4-yl)methylideneamino]thiourea

C6H9N5S — CID 51723378

IUPAC[(Z)-(1-methylpyrazol-4-yl)methylideneamino]thiourea
SMILESCn1cc(/C=N\NC(N)=S)cn1
InChIInChI=1S/C6H9N5S/c1-11-4-5(3-9-11)2-8-10-6(7)12/h2-4H,1H3,(H3,7,10,12)/b8-2-
InChIKeyPNVMXCWPCKOFKI-WAPJZHGLSA-N
MW183.24 g/mol
LogP-0.41
Rot. Bonds2

About [(Z)-(1-methylpyrazol-4-yl)methylideneamino]thiourea

[(Z)-(1-methylpyrazol-4-yl)methylideneamino]thiourea (PubChem CID 51723378) has the molecular formula C6H9N5S and a molecular weight of 183.24 g/mol. Its IUPAC name is [(Z)-(1-methylpyrazol-4-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-(1-methylpyrazol-4-yl)methylideneamino]thiourea
PubChem CID51723378
Molecular FormulaC6H9N5S
Molecular Weight183.24 g/mol
Exact Mass183.06
IUPAC Name[(Z)-(1-methylpyrazol-4-yl)methylideneamino]thiourea
SMILESCn1cc(/C=N\NC(N)=S)cn1
InChIInChI=1S/C6H9N5S/c1-11-4-5(3-9-11)2-8-10-6(7)12/h2-4H,1H3,(H3,7,10,12)/b8-2-
InChIKeyPNVMXCWPCKOFKI-WAPJZHGLSA-N
XLogP-0.41
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.24
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 [(Z)-(1-methylpyrazol-4-yl)methylideneamino]thiourea?
The IUPAC name of [(Z)-(1-methylpyrazol-4-yl)methylideneamino]thiourea (CID 51723378) is [(Z)-(1-methylpyrazol-4-yl)methylideneamino]thiourea.
What is the SMILES notation for [(Z)-(1-methylpyrazol-4-yl)methylideneamino]thiourea?
The canonical SMILES for [(Z)-(1-methylpyrazol-4-yl)methylideneamino]thiourea is Cn1cc(/C=N\NC(N)=S)cn1.
What is the InChIKey of [(Z)-(1-methylpyrazol-4-yl)methylideneamino]thiourea?
The InChIKey is PNVMXCWPCKOFKI-WAPJZHGLSA-N. The full InChI is InChI=1S/C6H9N5S/c1-11-4-5(3-9-11)2-8-10-6(7)12/h2-4H,1H3,(H3,7,10,12)/b8-2-.
What are the key properties of [(Z)-(1-methylpyrazol-4-yl)methylideneamino]thiourea?
[(Z)-(1-methylpyrazol-4-yl)methylideneamino]thiourea has a molecular weight of 183.24 g/mol, XLogP of -0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(1-methylpyrazol-4-yl)methylideneamino]thiourea is sourced from PubChem (CID 51723378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).