1-(fluoren-9-ylideneamino)-3-(2-methylprop-2-enyl)thiourea

C18H17N3S — CID 2390959

IUPAC1-(fluoren-9-ylideneamino)-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)NN=C1c2ccccc2-c2ccccc21
InChIInChI=1S/C18H17N3S/c1-12(2)11-19-18(22)21-20-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10H,1,11H2,2H3,(H2,19,21,22)
InChIKeyNKGPQCKQPBCEIH-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.46
Rot. Bonds3

About 1-(fluoren-9-ylideneamino)-3-(2-methylprop-2-enyl)thiourea

1-(fluoren-9-ylideneamino)-3-(2-methylprop-2-enyl)thiourea (PubChem CID 2390959) has the molecular formula C18H17N3S and a molecular weight of 307.42 g/mol. Its IUPAC name is 1-(fluoren-9-ylideneamino)-3-(2-methylprop-2-enyl)thiourea.

Molecular Properties

Compound Name1-(fluoren-9-ylideneamino)-3-(2-methylprop-2-enyl)thiourea
PubChem CID2390959
Molecular FormulaC18H17N3S
Molecular Weight307.42 g/mol
Exact Mass307.11
IUPAC Name1-(fluoren-9-ylideneamino)-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)NN=C1c2ccccc2-c2ccccc21
InChIInChI=1S/C18H17N3S/c1-12(2)11-19-18(22)21-20-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10H,1,11H2,2H3,(H2,19,21,22)
InChIKeyNKGPQCKQPBCEIH-UHFFFAOYSA-N
XLogP3.46
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(fluoren-9-ylideneamino)-3-(2-methylprop-2-enyl)thiourea?
The IUPAC name of 1-(fluoren-9-ylideneamino)-3-(2-methylprop-2-enyl)thiourea (CID 2390959) is 1-(fluoren-9-ylideneamino)-3-(2-methylprop-2-enyl)thiourea.
What is the SMILES notation for 1-(fluoren-9-ylideneamino)-3-(2-methylprop-2-enyl)thiourea?
The canonical SMILES for 1-(fluoren-9-ylideneamino)-3-(2-methylprop-2-enyl)thiourea is C=C(C)CNC(=S)NN=C1c2ccccc2-c2ccccc21.
What is the InChIKey of 1-(fluoren-9-ylideneamino)-3-(2-methylprop-2-enyl)thiourea?
The InChIKey is NKGPQCKQPBCEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3S/c1-12(2)11-19-18(22)21-20-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10H,1,11H2,2H3,(H2,19,21,22).
What are the key properties of 1-(fluoren-9-ylideneamino)-3-(2-methylprop-2-enyl)thiourea?
1-(fluoren-9-ylideneamino)-3-(2-methylprop-2-enyl)thiourea has a molecular weight of 307.42 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(fluoren-9-ylideneamino)-3-(2-methylprop-2-enyl)thiourea is sourced from PubChem (CID 2390959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).