3-(7-isothiocyanato-9H-fluoren-2-yl)-1,1-dimethylthiourea

C17H15N3S2 — CID 58121386

IUPAC3-(7-isothiocyanato-9H-fluoren-2-yl)-1,1-dimethylthiourea
SMILESCN(C)C(=S)Nc1ccc2c(c1)Cc1cc(N=C=S)ccc1-2
InChIInChI=1S/C17H15N3S2/c1-20(2)17(22)19-14-4-6-16-12(9-14)7-11-8-13(18-10-21)3-5-15(11)16/h3-6,8-9H,7H2,1-2H3,(H,19,22)
InChIKeySVAJTDSUTFZVNZ-UHFFFAOYSA-N
MW325.46 g/mol
LogP4.25
Rot. Bonds2

About 3-(7-isothiocyanato-9H-fluoren-2-yl)-1,1-dimethylthiourea

3-(7-isothiocyanato-9H-fluoren-2-yl)-1,1-dimethylthiourea (PubChem CID 58121386) has the molecular formula C17H15N3S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 3-(7-isothiocyanato-9H-fluoren-2-yl)-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-(7-isothiocyanato-9H-fluoren-2-yl)-1,1-dimethylthiourea
PubChem CID58121386
Molecular FormulaC17H15N3S2
Molecular Weight325.46 g/mol
Exact Mass325.07
IUPAC Name3-(7-isothiocyanato-9H-fluoren-2-yl)-1,1-dimethylthiourea
SMILESCN(C)C(=S)Nc1ccc2c(c1)Cc1cc(N=C=S)ccc1-2
InChIInChI=1S/C17H15N3S2/c1-20(2)17(22)19-14-4-6-16-12(9-14)7-11-8-13(18-10-21)3-5-15(11)16/h3-6,8-9H,7H2,1-2H3,(H,19,22)
InChIKeySVAJTDSUTFZVNZ-UHFFFAOYSA-N
XLogP4.25
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(7-methyl-9H-fluoren-2-yl)thiourea;bis(pentane)
CID 143631346
N-(9H-fluoren-2-ylcarbamothioyl)acetamide
CID 17099951
2-ethyl-N-[7-(2-ethylbutanoylamino)-9H-fluoren-2-yl]butanamide
CID 9320374
2-tert-butyl-1-(9H-fluoren-2-yl)guanidine
CID 62379249
[7-[[4-chloro-6-[(7-isocyanato-9H-fluoren-2-yl)carbamoylamino]-1,3,5-triazin-2-yl]carbamoylamino]-9H-fluoren-2-yl] cyanate
CID 58098560
3-(4-chlorophenyl)-1,1-dimethylthiourea;hydroiodide
CID 118931463
2-isocyanato-9H-fluorene
CID 4118622
[(2S)-1-(9H-fluoren-2-ylamino)-1-oxopropan-2-yl]azanium
CID 2220327
3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,1-dimethylthiourea
CID 47506592
1-amino-2-ethyl-3-(9H-fluoren-2-yl)guanidine
CID 116511868
1-(7-bromo-9H-fluoren-2-yl)-3-propylthiourea
CID 24797649
3-(9H-fluoren-2-yl)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-1-methylurea
CID 75470123

Frequently Asked Questions

What is the IUPAC name of 3-(7-isothiocyanato-9H-fluoren-2-yl)-1,1-dimethylthiourea?
The IUPAC name of 3-(7-isothiocyanato-9H-fluoren-2-yl)-1,1-dimethylthiourea (CID 58121386) is 3-(7-isothiocyanato-9H-fluoren-2-yl)-1,1-dimethylthiourea.
What is the SMILES notation for 3-(7-isothiocyanato-9H-fluoren-2-yl)-1,1-dimethylthiourea?
The canonical SMILES for 3-(7-isothiocyanato-9H-fluoren-2-yl)-1,1-dimethylthiourea is CN(C)C(=S)Nc1ccc2c(c1)Cc1cc(N=C=S)ccc1-2.
What is the InChIKey of 3-(7-isothiocyanato-9H-fluoren-2-yl)-1,1-dimethylthiourea?
The InChIKey is SVAJTDSUTFZVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3S2/c1-20(2)17(22)19-14-4-6-16-12(9-14)7-11-8-13(18-10-21)3-5-15(11)16/h3-6,8-9H,7H2,1-2H3,(H,19,22).
What are the key properties of 3-(7-isothiocyanato-9H-fluoren-2-yl)-1,1-dimethylthiourea?
3-(7-isothiocyanato-9H-fluoren-2-yl)-1,1-dimethylthiourea has a molecular weight of 325.46 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-isothiocyanato-9H-fluoren-2-yl)-1,1-dimethylthiourea is sourced from PubChem (CID 58121386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).