[1-(1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethylideneamino]thiourea

C14H19N3S — CID 4114052

IUPAC[1-(1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethylideneamino]thiourea
SMILESCC(=NNC(N)=S)C12CC3C4CC5C(CC1C35)C42
InChIInChI=1S/C14H19N3S/c1-5(16-17-13(15)18)14-4-9-7-2-6-8(12(7)14)3-10(14)11(6)9/h6-12H,2-4H2,1H3,(H3,15,17,18)
InChIKeyXOFYJTOCQUKSNM-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.73
Rot. Bonds2

About [1-(1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethylideneamino]thiourea

[1-(1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethylideneamino]thiourea (PubChem CID 4114052) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is [1-(1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name[1-(1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethylideneamino]thiourea
PubChem CID4114052
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name[1-(1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethylideneamino]thiourea
SMILESCC(=NNC(N)=S)C12CC3C4CC5C(CC1C35)C42
InChIInChI=1S/C14H19N3S/c1-5(16-17-13(15)18)14-4-9-7-2-6-8(12(7)14)3-10(14)11(6)9/h6-12H,2-4H2,1H3,(H3,15,17,18)
InChIKeyXOFYJTOCQUKSNM-UHFFFAOYSA-N
XLogP1.73
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.73
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 [1-(1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethylideneamino]thiourea?
The IUPAC name of [1-(1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethylideneamino]thiourea (CID 4114052) is [1-(1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethylideneamino]thiourea.
What is the SMILES notation for [1-(1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethylideneamino]thiourea?
The canonical SMILES for [1-(1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethylideneamino]thiourea is CC(=NNC(N)=S)C12CC3C4CC5C(CC1C35)C42.
What is the InChIKey of [1-(1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethylideneamino]thiourea?
The InChIKey is XOFYJTOCQUKSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-5(16-17-13(15)18)14-4-9-7-2-6-8(12(7)14)3-10(14)11(6)9/h6-12H,2-4H2,1H3,(H3,15,17,18).
What are the key properties of [1-(1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethylideneamino]thiourea?
[1-(1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethylideneamino]thiourea has a molecular weight of 261.39 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethylideneamino]thiourea is sourced from PubChem (CID 4114052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).