[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methylideneamino]thiourea

C9H9N5S2 — CID 4209967

IUPAC[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cccn1-c1nccs1
InChIInChI=1S/C9H9N5S2/c10-8(15)13-12-6-7-2-1-4-14(7)9-11-3-5-16-9/h1-6H,(H3,10,13,15)
InChIKeyAYAQWGJSZPWJAV-UHFFFAOYSA-N
MW251.34 g/mol
LogP1.10
Rot. Bonds3

About [[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methylideneamino]thiourea

[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methylideneamino]thiourea (PubChem CID 4209967) has the molecular formula C9H9N5S2 and a molecular weight of 251.34 g/mol. Its IUPAC name is [[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methylideneamino]thiourea
PubChem CID4209967
Molecular FormulaC9H9N5S2
Molecular Weight251.34 g/mol
Exact Mass251.03
IUPAC Name[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cccn1-c1nccs1
InChIInChI=1S/C9H9N5S2/c10-8(15)13-12-6-7-2-1-4-14(7)9-11-3-5-16-9/h1-6H,(H3,10,13,15)
InChIKeyAYAQWGJSZPWJAV-UHFFFAOYSA-N
XLogP1.10
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.34
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'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 [[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methylideneamino]thiourea?
The IUPAC name of [[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methylideneamino]thiourea (CID 4209967) is [[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methylideneamino]thiourea.
What is the SMILES notation for [[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methylideneamino]thiourea?
The canonical SMILES for [[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methylideneamino]thiourea is NC(=S)NN=Cc1cccn1-c1nccs1.
What is the InChIKey of [[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methylideneamino]thiourea?
The InChIKey is AYAQWGJSZPWJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5S2/c10-8(15)13-12-6-7-2-1-4-14(7)9-11-3-5-16-9/h1-6H,(H3,10,13,15).
What are the key properties of [[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methylideneamino]thiourea?
[[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methylideneamino]thiourea has a molecular weight of 251.34 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 4209967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).