[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]thiourea

C7H10N4S — CID 135485435

IUPAC[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1ccc[nH]1
InChIInChI=1S/C7H10N4S/c1-5(10-11-7(8)12)6-3-2-4-9-6/h2-4,9H,1H3,(H3,8,11,12)/b10-5+
InChIKeyYYZCEOGYVYXDPC-BJMVGYQFSA-N
MW182.25 g/mol
LogP0.57
Rot. Bonds2

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

[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]thiourea (PubChem CID 135485435) has the molecular formula C7H10N4S and a molecular weight of 182.25 g/mol. Its IUPAC name is [(E)-1-(1H-pyrrol-2-yl)ethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]thiourea
PubChem CID135485435
Molecular FormulaC7H10N4S
Molecular Weight182.25 g/mol
Exact Mass182.06
IUPAC Name[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1ccc[nH]1
InChIInChI=1S/C7H10N4S/c1-5(10-11-7(8)12)6-3-2-4-9-6/h2-4,9H,1H3,(H3,8,11,12)/b10-5+
InChIKeyYYZCEOGYVYXDPC-BJMVGYQFSA-N
XLogP0.57
TPSA66.20 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 50.57
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)-1-(1H-pyrrol-2-yl)ethylideneamino]thiourea?
The IUPAC name of [(E)-1-(1H-pyrrol-2-yl)ethylideneamino]thiourea (CID 135485435) is [(E)-1-(1H-pyrrol-2-yl)ethylideneamino]thiourea.
What is the SMILES notation for [(E)-1-(1H-pyrrol-2-yl)ethylideneamino]thiourea?
The canonical SMILES for [(E)-1-(1H-pyrrol-2-yl)ethylideneamino]thiourea is C/C(=N\NC(N)=S)c1ccc[nH]1.
What is the InChIKey of [(E)-1-(1H-pyrrol-2-yl)ethylideneamino]thiourea?
The InChIKey is YYZCEOGYVYXDPC-BJMVGYQFSA-N. The full InChI is InChI=1S/C7H10N4S/c1-5(10-11-7(8)12)6-3-2-4-9-6/h2-4,9H,1H3,(H3,8,11,12)/b10-5+.
What are the key properties of [(E)-1-(1H-pyrrol-2-yl)ethylideneamino]thiourea?
[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]thiourea has a molecular weight of 182.25 g/mol, XLogP of 0.57, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(1H-pyrrol-2-yl)ethylideneamino]thiourea is sourced from PubChem (CID 135485435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).