[(E)-[2-(2-propoxyethyl)cyclopentylidene]amino]thiourea

C11H21N3OS — CID 11956741

IUPAC[(E)-[2-(2-propoxyethyl)cyclopentylidene]amino]thiourea
SMILESCCCOCCC1CCC/C1=N\NC(N)=S
InChIInChI=1S/C11H21N3OS/c1-2-7-15-8-6-9-4-3-5-10(9)13-14-11(12)16/h9H,2-8H2,1H3,(H3,12,14,16)/b13-10+
InChIKeyCGPWOTLLGKBWNF-JLHYYAGUSA-N
MW243.38 g/mol
LogP1.79
Rot. Bonds6

About [(E)-[2-(2-propoxyethyl)cyclopentylidene]amino]thiourea

[(E)-[2-(2-propoxyethyl)cyclopentylidene]amino]thiourea (PubChem CID 11956741) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is [(E)-[2-(2-propoxyethyl)cyclopentylidene]amino]thiourea.

Molecular Properties

Compound Name[(E)-[2-(2-propoxyethyl)cyclopentylidene]amino]thiourea
PubChem CID11956741
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name[(E)-[2-(2-propoxyethyl)cyclopentylidene]amino]thiourea
SMILESCCCOCCC1CCC/C1=N\NC(N)=S
InChIInChI=1S/C11H21N3OS/c1-2-7-15-8-6-9-4-3-5-10(9)13-14-11(12)16/h9H,2-8H2,1H3,(H3,12,14,16)/b13-10+
InChIKeyCGPWOTLLGKBWNF-JLHYYAGUSA-N
XLogP1.79
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 [(E)-[2-(2-propoxyethyl)cyclopentylidene]amino]thiourea?
The IUPAC name of [(E)-[2-(2-propoxyethyl)cyclopentylidene]amino]thiourea (CID 11956741) is [(E)-[2-(2-propoxyethyl)cyclopentylidene]amino]thiourea.
What is the SMILES notation for [(E)-[2-(2-propoxyethyl)cyclopentylidene]amino]thiourea?
The canonical SMILES for [(E)-[2-(2-propoxyethyl)cyclopentylidene]amino]thiourea is CCCOCCC1CCC/C1=N\NC(N)=S.
What is the InChIKey of [(E)-[2-(2-propoxyethyl)cyclopentylidene]amino]thiourea?
The InChIKey is CGPWOTLLGKBWNF-JLHYYAGUSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-2-7-15-8-6-9-4-3-5-10(9)13-14-11(12)16/h9H,2-8H2,1H3,(H3,12,14,16)/b13-10+.
What are the key properties of [(E)-[2-(2-propoxyethyl)cyclopentylidene]amino]thiourea?
[(E)-[2-(2-propoxyethyl)cyclopentylidene]amino]thiourea has a molecular weight of 243.38 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-(2-propoxyethyl)cyclopentylidene]amino]thiourea is sourced from PubChem (CID 11956741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).