[(1,2,3,4-tetrafluorofluoren-9-ylidene)amino]thiourea

C14H7F4N3S — CID 4676258

IUPAC[(1,2,3,4-tetrafluorofluoren-9-ylidene)amino]thiourea
SMILESNC(=S)NN=C1c2ccccc2-c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C14H7F4N3S/c15-9-7-5-3-1-2-4-6(5)13(20-21-14(19)22)8(7)10(16)12(18)11(9)17/h1-4H,(H3,19,21,22)
InChIKeyGVQGBSJWHBZGID-UHFFFAOYSA-N
MW325.29 g/mol
LogP2.81
Rot. Bonds1

About [(1,2,3,4-tetrafluorofluoren-9-ylidene)amino]thiourea

[(1,2,3,4-tetrafluorofluoren-9-ylidene)amino]thiourea (PubChem CID 4676258) has the molecular formula C14H7F4N3S and a molecular weight of 325.29 g/mol. Its IUPAC name is [(1,2,3,4-tetrafluorofluoren-9-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(1,2,3,4-tetrafluorofluoren-9-ylidene)amino]thiourea
PubChem CID4676258
Molecular FormulaC14H7F4N3S
Molecular Weight325.29 g/mol
Exact Mass325.03
IUPAC Name[(1,2,3,4-tetrafluorofluoren-9-ylidene)amino]thiourea
SMILESNC(=S)NN=C1c2ccccc2-c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C14H7F4N3S/c15-9-7-5-3-1-2-4-6(5)13(20-21-14(19)22)8(7)10(16)12(18)11(9)17/h1-4H,(H3,19,21,22)
InChIKeyGVQGBSJWHBZGID-UHFFFAOYSA-N
XLogP2.81
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 [(1,2,3,4-tetrafluorofluoren-9-ylidene)amino]thiourea?
The IUPAC name of [(1,2,3,4-tetrafluorofluoren-9-ylidene)amino]thiourea (CID 4676258) is [(1,2,3,4-tetrafluorofluoren-9-ylidene)amino]thiourea.
What is the SMILES notation for [(1,2,3,4-tetrafluorofluoren-9-ylidene)amino]thiourea?
The canonical SMILES for [(1,2,3,4-tetrafluorofluoren-9-ylidene)amino]thiourea is NC(=S)NN=C1c2ccccc2-c2c(F)c(F)c(F)c(F)c21.
What is the InChIKey of [(1,2,3,4-tetrafluorofluoren-9-ylidene)amino]thiourea?
The InChIKey is GVQGBSJWHBZGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F4N3S/c15-9-7-5-3-1-2-4-6(5)13(20-21-14(19)22)8(7)10(16)12(18)11(9)17/h1-4H,(H3,19,21,22).
What are the key properties of [(1,2,3,4-tetrafluorofluoren-9-ylidene)amino]thiourea?
[(1,2,3,4-tetrafluorofluoren-9-ylidene)amino]thiourea has a molecular weight of 325.29 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,2,3,4-tetrafluorofluoren-9-ylidene)amino]thiourea is sourced from PubChem (CID 4676258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).