[[phenyl(3-tricyclo[2.2.1.02,6]heptanyl)methylidene]amino]thiourea

C15H17N3S — CID 3306855

IUPAC[[phenyl(3-tricyclo[2.2.1.02,6]heptanyl)methylidene]amino]thiourea
SMILESNC(=S)NN=C(c1ccccc1)C1C2CC3C(C2)C31
InChIInChI=1S/C15H17N3S/c16-15(19)18-17-14(8-4-2-1-3-5-8)12-9-6-10-11(7-9)13(10)12/h1-5,9-13H,6-7H2,(H3,16,18,19)
InChIKeyGHRWKAIRQCQQHH-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.13
Rot. Bonds3

About [[phenyl(3-tricyclo[2.2.1.02,6]heptanyl)methylidene]amino]thiourea

[[phenyl(3-tricyclo[2.2.1.02,6]heptanyl)methylidene]amino]thiourea (PubChem CID 3306855) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is [[phenyl(3-tricyclo[2.2.1.02,6]heptanyl)methylidene]amino]thiourea.

Molecular Properties

Compound Name[[phenyl(3-tricyclo[2.2.1.02,6]heptanyl)methylidene]amino]thiourea
PubChem CID3306855
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name[[phenyl(3-tricyclo[2.2.1.02,6]heptanyl)methylidene]amino]thiourea
SMILESNC(=S)NN=C(c1ccccc1)C1C2CC3C(C2)C31
InChIInChI=1S/C15H17N3S/c16-15(19)18-17-14(8-4-2-1-3-5-8)12-9-6-10-11(7-9)13(10)12/h1-5,9-13H,6-7H2,(H3,16,18,19)
InChIKeyGHRWKAIRQCQQHH-UHFFFAOYSA-N
XLogP2.13
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.13
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 [[phenyl(3-tricyclo[2.2.1.02,6]heptanyl)methylidene]amino]thiourea?
The IUPAC name of [[phenyl(3-tricyclo[2.2.1.02,6]heptanyl)methylidene]amino]thiourea (CID 3306855) is [[phenyl(3-tricyclo[2.2.1.02,6]heptanyl)methylidene]amino]thiourea.
What is the SMILES notation for [[phenyl(3-tricyclo[2.2.1.02,6]heptanyl)methylidene]amino]thiourea?
The canonical SMILES for [[phenyl(3-tricyclo[2.2.1.02,6]heptanyl)methylidene]amino]thiourea is NC(=S)NN=C(c1ccccc1)C1C2CC3C(C2)C31.
What is the InChIKey of [[phenyl(3-tricyclo[2.2.1.02,6]heptanyl)methylidene]amino]thiourea?
The InChIKey is GHRWKAIRQCQQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c16-15(19)18-17-14(8-4-2-1-3-5-8)12-9-6-10-11(7-9)13(10)12/h1-5,9-13H,6-7H2,(H3,16,18,19).
What are the key properties of [[phenyl(3-tricyclo[2.2.1.02,6]heptanyl)methylidene]amino]thiourea?
[[phenyl(3-tricyclo[2.2.1.02,6]heptanyl)methylidene]amino]thiourea has a molecular weight of 271.39 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[phenyl(3-tricyclo[2.2.1.02,6]heptanyl)methylidene]amino]thiourea is sourced from PubChem (CID 3306855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).