[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea

C6H8N4S — CID 135431245

IUPAC[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc[nH]1
InChIInChI=1S/C6H8N4S/c7-6(11)10-9-4-5-2-1-3-8-5/h1-4,8H,(H3,7,10,11)/b9-4+
InChIKeyDYBBJPJQYIJFJO-RUDMXATFSA-N
MW168.23 g/mol
LogP0.18
Rot. Bonds2

About [(E)-1H-pyrrol-2-ylmethylideneamino]thiourea

[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea (PubChem CID 135431245) has the molecular formula C6H8N4S and a molecular weight of 168.23 g/mol. Its IUPAC name is [(E)-1H-pyrrol-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea
PubChem CID135431245
Molecular FormulaC6H8N4S
Molecular Weight168.23 g/mol
Exact Mass168.05
IUPAC Name[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc[nH]1
InChIInChI=1S/C6H8N4S/c7-6(11)10-9-4-5-2-1-3-8-5/h1-4,8H,(H3,7,10,11)/b9-4+
InChIKeyDYBBJPJQYIJFJO-RUDMXATFSA-N
XLogP0.18
TPSA66.20 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.23
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 [(E)-1H-pyrrol-2-ylmethylideneamino]thiourea?
The IUPAC name of [(E)-1H-pyrrol-2-ylmethylideneamino]thiourea (CID 135431245) is [(E)-1H-pyrrol-2-ylmethylideneamino]thiourea.
What is the SMILES notation for [(E)-1H-pyrrol-2-ylmethylideneamino]thiourea?
The canonical SMILES for [(E)-1H-pyrrol-2-ylmethylideneamino]thiourea is NC(=S)N/N=C/c1ccc[nH]1.
What is the InChIKey of [(E)-1H-pyrrol-2-ylmethylideneamino]thiourea?
The InChIKey is DYBBJPJQYIJFJO-RUDMXATFSA-N. The full InChI is InChI=1S/C6H8N4S/c7-6(11)10-9-4-5-2-1-3-8-5/h1-4,8H,(H3,7,10,11)/b9-4+.
What are the key properties of [(E)-1H-pyrrol-2-ylmethylideneamino]thiourea?
[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea has a molecular weight of 168.23 g/mol, XLogP of 0.18, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1H-pyrrol-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 135431245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).