(spiro[5.5]undecan-3-ylideneamino)thiourea

C12H21N3S — CID 3261406

IUPAC(spiro[5.5]undecan-3-ylideneamino)thiourea
SMILESNC(=S)NN=C1CCC2(CCCCC2)CC1
InChIInChI=1S/C12H21N3S/c13-11(16)15-14-10-4-8-12(9-5-10)6-2-1-3-7-12/h1-9H2,(H3,13,15,16)
InChIKeyWHIANMPHWKUJCV-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.70
Rot. Bonds1

About (spiro[5.5]undecan-3-ylideneamino)thiourea

(spiro[5.5]undecan-3-ylideneamino)thiourea (PubChem CID 3261406) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is (spiro[5.5]undecan-3-ylideneamino)thiourea.

Molecular Properties

Compound Name(spiro[5.5]undecan-3-ylideneamino)thiourea
PubChem CID3261406
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name(spiro[5.5]undecan-3-ylideneamino)thiourea
SMILESNC(=S)NN=C1CCC2(CCCCC2)CC1
InChIInChI=1S/C12H21N3S/c13-11(16)15-14-10-4-8-12(9-5-10)6-2-1-3-7-12/h1-9H2,(H3,13,15,16)
InChIKeyWHIANMPHWKUJCV-UHFFFAOYSA-N
XLogP2.70
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.70
H-Bond Donors ≤ 52
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 (spiro[5.5]undecan-3-ylideneamino)thiourea?
The IUPAC name of (spiro[5.5]undecan-3-ylideneamino)thiourea (CID 3261406) is (spiro[5.5]undecan-3-ylideneamino)thiourea.
What is the SMILES notation for (spiro[5.5]undecan-3-ylideneamino)thiourea?
The canonical SMILES for (spiro[5.5]undecan-3-ylideneamino)thiourea is NC(=S)NN=C1CCC2(CCCCC2)CC1.
What is the InChIKey of (spiro[5.5]undecan-3-ylideneamino)thiourea?
The InChIKey is WHIANMPHWKUJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c13-11(16)15-14-10-4-8-12(9-5-10)6-2-1-3-7-12/h1-9H2,(H3,13,15,16).
What are the key properties of (spiro[5.5]undecan-3-ylideneamino)thiourea?
(spiro[5.5]undecan-3-ylideneamino)thiourea has a molecular weight of 239.39 g/mol, XLogP of 2.70, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (spiro[5.5]undecan-3-ylideneamino)thiourea is sourced from PubChem (CID 3261406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).