1-(cycloheptylideneamino)-3-(3-fluorophenyl)thiourea

C14H18FN3S — CID 2798885

IUPAC1-(cycloheptylideneamino)-3-(3-fluorophenyl)thiourea
SMILESFc1cccc(NC(=S)NN=C2CCCCCC2)c1
InChIInChI=1S/C14H18FN3S/c15-11-6-5-9-13(10-11)16-14(19)18-17-12-7-3-1-2-4-8-12/h5-6,9-10H,1-4,7-8H2,(H2,16,18,19)
InChIKeyFKPYHMAQNGRMST-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.82
Rot. Bonds2

About 1-(cycloheptylideneamino)-3-(3-fluorophenyl)thiourea

1-(cycloheptylideneamino)-3-(3-fluorophenyl)thiourea (PubChem CID 2798885) has the molecular formula C14H18FN3S and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-(cycloheptylideneamino)-3-(3-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(cycloheptylideneamino)-3-(3-fluorophenyl)thiourea
PubChem CID2798885
Molecular FormulaC14H18FN3S
Molecular Weight279.38 g/mol
Exact Mass279.12
IUPAC Name1-(cycloheptylideneamino)-3-(3-fluorophenyl)thiourea
SMILESFc1cccc(NC(=S)NN=C2CCCCCC2)c1
InChIInChI=1S/C14H18FN3S/c15-11-6-5-9-13(10-11)16-14(19)18-17-12-7-3-1-2-4-8-12/h5-6,9-10H,1-4,7-8H2,(H2,16,18,19)
InChIKeyFKPYHMAQNGRMST-UHFFFAOYSA-N
XLogP3.82
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.82
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-(cycloheptylideneamino)-3-(3-fluorophenyl)thiourea?
The IUPAC name of 1-(cycloheptylideneamino)-3-(3-fluorophenyl)thiourea (CID 2798885) is 1-(cycloheptylideneamino)-3-(3-fluorophenyl)thiourea.
What is the SMILES notation for 1-(cycloheptylideneamino)-3-(3-fluorophenyl)thiourea?
The canonical SMILES for 1-(cycloheptylideneamino)-3-(3-fluorophenyl)thiourea is Fc1cccc(NC(=S)NN=C2CCCCCC2)c1.
What is the InChIKey of 1-(cycloheptylideneamino)-3-(3-fluorophenyl)thiourea?
The InChIKey is FKPYHMAQNGRMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3S/c15-11-6-5-9-13(10-11)16-14(19)18-17-12-7-3-1-2-4-8-12/h5-6,9-10H,1-4,7-8H2,(H2,16,18,19).
What are the key properties of 1-(cycloheptylideneamino)-3-(3-fluorophenyl)thiourea?
1-(cycloheptylideneamino)-3-(3-fluorophenyl)thiourea has a molecular weight of 279.38 g/mol, XLogP of 3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cycloheptylideneamino)-3-(3-fluorophenyl)thiourea is sourced from PubChem (CID 2798885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).